SPA

THIOPHENEACETIC ACID

Created:1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count15
Chiral Atom Count0
Bond Count15
Aromatic Bond Count5
2D diagram of SPA

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Chemical Component Summary

NameTHIOPHENEACETIC ACID
Systematic Name (OpenEye OEToolkits)2-thiophen-2-ylethanoic acid
FormulaC6 H6 O2 S
Molecular Weight142.176
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)Cc1sccc1
SMILESCACTVS3.341OC(=O)Cc1sccc1
SMILESOpenEye OEToolkits1.5.0c1cc(sc1)CC(=O)O
Canonical SMILESCACTVS3.341 OC(=O)Cc1sccc1
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(sc1)CC(=O)O
InChIInChI1.03 InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)
InChIKeyInChI1.03 SMJRBWINMFUUDS-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 15970
ChEBI CHEBI:45807
CCDC/CSD HURMEN, HURMOX, LACPUA