3- (Benzylthio) -Propionic Acid extrapure, 98%

CAT: 0565-50562-01Size: 1 gDry Ice: NoHazardous: No

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Description

Part B

CAS Number

2899-66-3

Storage Temperature

Room Temperature

Chemical Information

3-(Benzylthio)-propionic acid

CAS Number	2899-66-3
PubChem CID	221428
IUPAC Name	3-benzylsulfanylpropanoic acid
Molecular Formula	C10H12O2S
Molecular Weight	196.27
XLogP	1.9
Topological Polar Surface Area	62.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	13
Formal Charge	0
Complexity	153

SMILES

C1=CC=C(C=C1)CSCCC(=O)O

InChI

InChI=1S/C10H12O2S/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)

InChIKey

NDBNSZKHDMXOJE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2899-66-3

CID: 221428

Formula: C10H12O2S

MW: 196.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	196.27
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	196.05580079
Monoisotopic Mass	196.05580079
Topological Polar Surface Area	62.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	153
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
52810-01	Propionic Anhydride extrapure, 98%
54271-01	3-Fluorophenylboronic Acid extrapure, 98%
73512-01	3-Pyridineboronic Acid extrapure, 98%
77441-01	Chloranilic Acid extrapure, 98%
42062-01	Caffeic Acid extrapure, 98%
40881-01	Chlorogenic Acid extrapure, 98%
34516-01	Isobutylboronic Acid extrapure, 98%
62704-01	Oxalacetic Acid extrapure, 98%
54908-01	Cholic Acid extrapure, 98%
81076-01	Quinic Acid extrapure, 98%

Catalog	Name
OR1010686-01	3- (Benzylthio) -Propionic Acid
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GAA18285-01	2- (Benzylthio) propanoic acid
OR1096006-01	4- (Benzylthio) benzoic acid
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