3-[4- (Methylthio) phenyl]propionic acid

CAT: 0024-sc-280342ASize: 5 gDry Ice: NoHazardous: No

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CAT#:0024-sc-280342ASize:5 g

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CAS Number

138485-81-1

Chemical Information

3-[4-(Methylsulfanyl)phenyl]propanoic acid

CAS Number	138485-81-1
PubChem CID	3801098
IUPAC Name	3-(4-methylsulfanylphenyl)propanoic acid
Molecular Formula	C10H12O2S
Molecular Weight	196.27
XLogP	2
Topological Polar Surface Area	62.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	13
Formal Charge	0
Complexity	162

SMILES

CSC1=CC=C(C=C1)CCC(=O)O

InChI

InChI=1S/C10H12O2S/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)

InChIKey

ASTVFRXZLBGVRL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 138485-81-1

CID: 3801098

Formula: C10H12O2S

MW: 196.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	196.27
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	196.05580079
Monoisotopic Mass	196.05580079
Topological Polar Surface Area	62.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	162
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-275849	3- (Methylthio) propionic acid
sc-309948	3- (4-Methylsulfamoyl-phenyl) -propionic acid
sc-266358	3- (4-Cyano-phenyl) -propionic acid
sc-309839	3- (4-Cyclopropylsulfamoyl-phenyl) -propionic acid
sc-309841	3- (4-Dimethylsulfamoyl-phenyl) -propionic acid
sc-309896	3- (4-Methoxy-phenyl) -2-phenyl-propionic acid
sc-311872	3- (3,4-Diethoxy-phenyl) -propionic acid
sc-311944	3- (4-Fluoro-phenyl) -2-phenyl-propionic acid
sc-309972	3- (4-tert-Butyl-phenyl) -propionic acid
sc-209459	3- (4- (6-Aminocaproyloxy) phenyl) propionic Acid

Catalog	Name
OR1021415-01	3-[4- (Methylthio) phenyl]propionic acid
T5285-01	3- (Methylthio) propionic acid
MBS5751719	3-(Methylthio)propionic acid
MBS3610009-01	3-(Methylthio) propionic acid
OR470107	3-[4- (Methylthio) phenoxy]propionic acid
A20556-1000	3- (Methylthio) propionic acid 1g
A20556-500	3- (Methylthio) propionic acid 500mg
A20556-100	3- (Methylthio) propionic acid 100mg
HY-101401R-01	3- (Methylthio) propionic acid (Standard)
AQB93218	3-[4- (Difluoromethoxy) phenyl]propionic acid