2- (Benzylthio) propanoic acid

CAT: 0926-GAA18285-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0926-GAA18285-01Size:250 mg

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CAS Number

6182-85-0

MDL Number

MFCD00052369

Smiles

CC (C (=O) O) SCC1=CC=CC=C1

Molecular Formula

C10H12O2S

Molecular Weight

196.27 g/mol

Controlled

Chemical Information

2-(Benzylsulfanyl)propanoic acid

2-(Benzylthio)propanoic acid is a member of benzenes.

CAS Number	6182-85-0
PubChem CID	270959
IUPAC Name	2-benzylsulfanylpropanoic acid
Molecular Formula	C10H12O2S
Molecular Weight	196.27
XLogP	2.4
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	164

SMILES

CC(C(=O)O)SCC1=CC=CC=C1

InChI

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

InChIKey

QKHQITUHYKZKJI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6182-85-0

CID: 270959

Formula: C10H12O2S

MW: 196.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	196.27
XLogP3	2.4
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	164
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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