2- (4-Chlorophenylthio) propanoic acid

CAT: 0926-FC168889Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-FC168889Size:100 mg

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CAS Number

18527-12-3

MDL Number

MFCD00170621

Smiles

CC (C (=O) O) SC1=CC=C (C=C1) Cl

Molecular Formula

C9H9ClO2S

Molecular Weight

216.68 g/mol

Controlled

Chemical Information

2-[(4-Chlorophenyl)sulfanyl]propanoic acid

CAS Number	18527-12-3
PubChem CID	2757870
IUPAC Name	2-(4-chlorophenyl)sulfanylpropanoic acid
Molecular Formula	C9H9ClO2S
Molecular Weight	216.68
XLogP	3.1
Topological Polar Surface Area	62.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	178

SMILES

CC(C(=O)O)SC1=CC=C(C=C1)Cl

InChI

InChI=1S/C9H9ClO2S/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)

InChIKey

NKBXBKKXOZFZPI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 18527-12-3

CID: 2757870

Formula: C9H9ClO2S

MW: 216.68

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	216.68
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	216.0011784
Monoisotopic Mass	216.0011784
Topological Polar Surface Area	62.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	178
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

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