2- (Allylthio) benzoic acid

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CAS Number

17839-66-6

MDL Number

MFCD07368287

Smiles

OC (=O) c1ccccc1SCC=C

Chemical Information

2-Allylsulfanylbenzoic acid

CAS Number	17839-66-6
PubChem CID	264696
IUPAC Name	2-prop-2-enylsulfanylbenzoic acid
Molecular Formula	C10H10O2S
Molecular Weight	194.25
XLogP	2.6
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	191

SMILES

C=CCSC1=CC=CC=C1C(=O)O

InChI

InChI=1S/C10H10O2S/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h2-6H,1,7H2,(H,11,12)

InChIKey

HIRIQIRVZSKIBG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 17839-66-6

CID: 264696

Formula: C10H10O2S

MW: 194.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	194.25
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	194.04015073
Monoisotopic Mass	194.04015073
Topological Polar Surface Area	62.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	191
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

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