3- (Methylthio) benzoic acid

CAT: 0127-OR9264-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR9264-01Size:1 g

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CAS Number

825-99-0

Synonyms

3- (Methylsulphanyl) benzoic acid, 3-Carboxythioanisole

MDL Number

MFCD00156993

Purity

98%

Smiles

CSc1cccc(c1)C(=O)O

Chemical Information

3-(Methylthio)benzoic Acid

CAS Number	825-99-0
PubChem CID	220329
IUPAC Name	3-methylsulfanylbenzoic acid
Molecular Formula	C8H8O2S
Molecular Weight	168.21
XLogP	2.7
Topological Polar Surface Area	62.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	11
Formal Charge	0
Complexity	147

SMILES

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

InChI

InChI=1S/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)

InChIKey

PZGADOOBMVLBJE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 825-99-0

CID: 220329

Formula: C8H8O2S

MW: 168.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	168.21
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	168.02450067
Monoisotopic Mass	168.02450067
Topological Polar Surface Area	62.6 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
OR1100614-01	3-[ (Methylthio) methyl]benzoic acid
OR89729-01	4- (Methylthio) benzoic acid
OR11301-01	4- (Methylthio) benzoic acid
OR25479	2- (Methylthio) benzoic acid
PC1017496-01	3- (Methylthio) -5- (trifluoromethoxy) benzoic acid
PC1026436-01	2- (methylthio) -3- (trifluoromethoxy) benzoic acid
OR1085951-01	3-Ethyl-5- (methylthio) benzoic acid
OR1083857-01	3-chloro-2- (methylthio) benzoic acid
OR1094348-01	3,5-bis (methylthio) benzoic acid
PC1015159-01	4- (Methylthio) -3- (trifluoromethyl) benzoic acid

Catalog	Name
281889-01	3- (Methylthio) benzoic acid
Fr21210-01	4- (Methylthio) benzoic acid
sc-254097	2- (Methylthio) benzoic acid
sc-276952	4-[ (methylthio) methyl]benzoic acid
BJB33460-01	4-bromo-3- (methylthio) benzoic acid
DVA82196-01	3-Bromo-2- (methylthio) benzoic acid
416855-01	2-Chloro-5- (methylthio) benzoic acid
JH411128	3-nitro-4- (methylthio) benzoic acid
sc-349069	4-amino-3- (methylthio) benzoic acid
TRC-H949540-5G	2-Hydroxy-5-(methylthio)-benzoic Acid