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W29 : Summary

Code

W29

One-letter code

X

Molecule name

4-(3-ethylthiophen-2-yl)benzene-1,2-diol

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(3-ethylthiophen-2-yl)benzene-1,2-diol
OpenEye OEToolkits 1.5.0 4-(3-ethylthiophen-2-yl)benzene-1,2-diol

Formula

C12 H12 O2 S

Formal charge

0

Molecular weight

220.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1ccc(cc1O)c2sccc2CC
SMILES CACTVS 3.341 CCc1ccsc1c2ccc(O)c(O)c2
SMILES OpenEye OEToolkits 1.5.0 CCc1ccsc1c2ccc(c(c2)O)O
Canonical SMILES CACTVS 3.341 CCc1ccsc1c2ccc(O)c(O)c2
Canonical SMILES OpenEye OEToolkits 1.5.0 CCc1ccsc1c2ccc(c(c2)O)O

IUPAC InChI

InChI=1S/C12H12O2S/c1-2-8-5-6-15-12(8)9-3-4-10(13)11(14)7-9/h3-7,13-14H,2H2,1H3

IUPAC InChI key

VXLXQOMDQVQQLA-UHFFFAOYSA-N
W29

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned