Browse
Submit Data
Databases
API
Help
Login

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(5-Methyl-3-methyl-sulfinyl-1-benzofuran-2-yl)acetic acid.

ABSTRACT: In the title compound, C(12)H(12)O(4)S, the O atom and the methyl group of the methyl-sulfinyl substituent are located on opposite sides of the plane of the benzofuran fragment. In the crystal structure, inter-molecular C-H⋯O and O-H⋯O hydrogen-bonding inter-actions are found. The structure also exhibits aromatic π-π inter-actions between the furan and benzene rings [centroid-centroid distance = 3.841 (5) Å].

PROVIDER: S-EPMC2969989 | BioStudies |

REPOSITORIES: biostudies

ACCESS DATA

Json Xml

Similar Datasets

Methyl 2-(5-methyl-3-methyl-sulfinyl-1-benzofuran-2-yl)acetate.

Project description:The title compound, C(13)H(14)O(4)S, was prepared by oxidation of methyl 2-(5-methyl-3-methyl-sulfanyl-1-benzofuran-2-yl)acetate with 3-chloro-peroxy-benzoic acid. The O atom and methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran system. The crystal structure is stabilized by inter-molecular aromatic ?-? inter-actions between the benzene rings of neighbouring mol-ecules, with a centroid-centroid separation of 3.841?(3)?Å.

| S-EPMC2960547 | BioStudies

3-Methyl-sulfinyl-2-phenyl-1-benzofuran.

Project description:The title compound, C(15)H(12)O(2)S, was prepared by the oxidation of 3-methyl-sulfanyl-2-phenyl-1-benzofuran with 3-chloro-peroxy-benzoic acid. The phenyl ring makes a dihedral angle of 37.65?(8)° with the plane of the benzofuran fragment. The O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran ring system. The crystal structure is stabilized by aromatic ?-? inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.549?(2)?Å] and by inter-molecular C-H?O inter-actions.

| S-EPMC2960582 | BioStudies

Methyl 2-(5-iodo-7-methyl-3-methyl-sulfinyl-1-benzofuran-2-yl)acetate.

Project description:There are two symmetry-independent mol-ecules in the asymmetric unit of the title compound, C(13)H(13)IO(4)S. In each mol-ecule, the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran fragment. The crystal structure is stabilized by aromatic ?-? inter-actions between the benzene and furan ring [centroid-centroid distance = 3.866?(7)?Å], and by inter-molecular C-H?? inter-actions and a sulfin-yl-sulfinyl inter-action [S?O = 3.025?(4)?Å]. The crystal structure also exhibits weak inter-molecular C-H?O hydrogen bonds and two different I?O halogen bonds.

2009-01-01 | S-EPMC2969819 | BioStudies

5-Fluoro-3-methyl-sulfinyl-2-phenyl-1-benzofuran.

Project description:In the title compound, C(15)H(11)FO(2)S, the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran fragment. The 2-phenyl ring is rotated out of the benzofuran plane, making a dihedral angle of 32.1?(2)°. The crystal structure is stabilized by aromatic ?-? inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.690?(5)?Å]. In addition, the crystal structure exhibits inter-molecular C-H?O and C-H?F inter-actions.

| S-EPMC2977333 | BioStudies

5-Bromo-2,7-dimethyl-3-methyl-sulfinyl-1-benzofuran.

Project description:In the title compound, C(11)H(11)BrO(2)S, the O atom and the methyl group of the methyl-sulfinyl substituent are located on opposite sides of the plane of the benzofuran fragment. The crystal structure is stabilized by non-classical inter-molecular C-H?O hydrogen bonding, and by inter-molecular C-Br?? inter-actions, with C-Br?Cg = 3.629?Å (Cg is the centroid of the benzene ring). In addition, the crystal structure exhibits aromatic ?-? interactions between the furan rings of neighbouring molecules [centroid-centroid distance = 4.206?(6)?Å].

| S-EPMC2970146 | BioStudies

2-Methyl-3-phenyl-sulfinyl-1-benzofuran.

Project description:The title compound, C(15)H(12)O(2)S, was prepared by the oxidation of 2-methyl-3-phenyl-sulfanyl-1-benzofuran with 3-chloro-peroxy-benzoic acid. The O atom and the phenyl group of the phenyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran system. The phenyl ring makes a dihedral angle of 78.76?(4)° with the benzofuran mean plane. The crystal structure is stabilized by ?-? inter-actions between the furan and benzene rings of neighbouring mol-ecules [centroid-centroid distance = 4.017?(3)?Å]. In addition, the crystal structure exhibits inter-molecular C-H?? and C-H?O inter-actions.

| S-EPMC2962107 | BioStudies

Methyl 2-(5-chloro-3-methyl-sulfinyl-1-benzofuran-2-yl)acetate.

Project description:The title compound, C(12)H(11)ClO(4)S, was prepared by the oxidation of methyl 2-(5-chloro-3-methyl-sulfanyl-1-benzofuran-2-yl)acetate with 3-chloro-peroxy-benzoic acid. The O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran fragment. The crystal structure is stabilized by aromatic ?-? inter-actions between the benzene rings of neighbouring mol-ecules [centroid-to-centroid distance = 3.809?(2)?Å], and by C-H?? inter-actions between a methyl H atom and the furan ring of an adjacent mol-ecule. In addition, the crystal structure exhibits inter-molecular C-H?O hydrogen bonds.

| S-EPMC2959551 | BioStudies

Methyl 2-(5-fluoro-3-methyl-sulfinyl-1-benzofuran-2-yl)acetate.

Project description:In the title compound, C(12)H(11)FO(4)S, the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran fragment [O-S-C-C and C-S-C-C torsion angles = 126.70?(13) and -123.55?(13)°, respectively]. The crystal structure is stabilized by weak non-classical inter-molecular C-H?O hydrogen-bond inter-actions. The crystal structure also exhibits aromatic ?-? stacking inter-actions between furan/benzene and benzene/benzene rings of adjacent benzofuran ring systems [centroid-centroid distances = 3.8258?(9) and 3.8794?(9)?Å] and a weak inter-molecular C-H?? ring inter-action.

2009-01-01 | S-EPMC2969894 | BioStudies

Ethyl 2-(5-fluoro-3-methyl-sulfinyl-1-benzofuran-2-yl)acetate.

Project description:In the title compound, C(13)H(13)FO(4)S, the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane through the benzofuran fragment. The crystal structure exhibits four inter-molecular non-classical C-H?O hydrogen bonds. In addition, the crystal structure contains aromatic ?-? inter-actions between the furan and benzene rings of adjacent mol-ecules [centroid-centroid distance = 3.743?(2)?Å], and two inter-molecular C-H?? inter-actions.

| S-EPMC2977135 | BioStudies

Propyl 2-(5-chloro-3-methyl-sulfinyl-1-benzofuran-2-yl)acetate.

Project description:In the title compound, C(14)H(15)ClO(4)S, the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran fragment. The crystal structure is stabilized by aromatic ?-? inter-actions between the benzene rings of neighbouring mol-ecules [centroid-to-centroid distance = 3.635?(3)?Å], and by C-H?? inter-actions between a propyl methyl-ene H atom and the furan ring of an adjacent mol-ecule. In addition, the crystal structure exhibits weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC2968603 | BioStudies

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data