3-Mercaptophenylacetic Acid

CAT: 0024-sc-206654ASize: 100 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-206654ASize:100 mg

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CAS Number

63271-86-3

Chemical Information

2-(3-Mercaptophenyl)acetic acid

CAS Number	63271-86-3
PubChem CID	3543156
IUPAC Name	2-(3-sulfanylphenyl)acetic acid
Molecular Formula	C8H8O2S
Molecular Weight	168.21
XLogP	1.8
Topological Polar Surface Area	38.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	11
Formal Charge	0
Complexity	147

SMILES

C1=CC(=CC(=C1)S)CC(=O)O

InChI

InChI=1S/C8H8O2S/c9-8(10)5-6-2-1-3-7(11)4-6/h1-4,11H,5H2,(H,9,10)

InChIKey

BIPWQAXQJQOPHM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 63271-86-3

CID: 3543156

Formula: C8H8O2S

MW: 168.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	168.21
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	168.02450067
Monoisotopic Mass	168.02450067
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	147
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-209210	2-Mercaptophenylacetic Acid
sc-206903	4-Mercaptophenylacetic Acid
sc-209691	3,3'-Dithiobisbenzoic Acid
sc-347292	3,3-dicyclopropylpropanoic acid
sc-322637	3,3-Dimethylglutaric acid
sc-276430	3,3-difluoropentanedioic acid
sc-356780	3,3'-Thiodipropionic acid
sc-356780A	3,3'-Thiodipropionic acid
sc-484748	3,3'-Iminodipropionic Acid
sc-238635	3,3-Dimethylbutyric acid

Catalog	Name
FM25100-01	3-Mercaptophenylacetic acid
TRC-M254500-500MG	3-Mercaptophenylacetic Acid, 90%
282027-01	2-Mercaptophenylacetic acid
TRC-M254550-100MG	4-Mercaptophenylacetic Acid
MBS6054549-01	2-Mercaptophenylacetic Acid (2-Mercaptobenzeneacetic Acid)
MBS6047706-01	4-Mercaptophenylacetic Acid (4-Mercaptobenzeneacetate)
233285-01	4-Mercaptophenylacetic acid 99+% (HPLC)
34825450-01	3,3',5-Triiodothyroacetic acid, free acid
C7173-500	3,3-Dimethylglutaric acid
FAA96183-01	3,3-oxydipropanoic acid