4- (Methylthio) benzoic acid

CAT: 0127-OR89729-01Size: 1 gDry Ice: NoHazardous: No

1 / 1

CAT#:0127-OR89729-01Size:1 g

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

13205-48-6

Purity

98%

Smiles

O=C(O)C1=CC=C(SC)C=C1

Chemical Information

4-(Methylthio)benzoic acid

CAS Number	13205-48-6
PubChem CID	83230
IUPAC Name	4-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	139

SMILES

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

InChI

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

InChIKey

KWHCPERWLHBLOT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13205-48-6

CID: 83230

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	139
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
OR1054839-01	4-Methoxy-3- (methylthio) benzoic acid
OR1098602-01	4-Bromo-3- (methylthio) benzoic acid
PC1015159-01	4- (Methylthio) -3- (trifluoromethyl) benzoic acid
PC1009220	4- (Methylthio) -2- (trifluoromethyl) benzoic acid
OR1088773-01	4-bromo-2- (methylthio) benzoic acid
OR1097148-01	4-methyl-3- (methylthio) benzoic acid
PC1019414-01	3- (Methylthio) -4- (trifluoromethoxy) benzoic acid
OR1080669	4-chloro-2- (methylthio) benzoic acid
PC1021531	4-Fluoro-2- (methylthio) benzoic acid
OR1085246	4-Chloro-3- (methylthio) benzoic acid

Catalog	Name
Fr21210-01	4- (Methylthio) benzoic acid
281889-01	3- (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