2-(Benzylthio)ethanol

HCID 77486CAS 3878-41-9

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Basic information

Standard SMILES: OCCSCc1ccccc1
InChIKey: ANMHSIXPUAKNLM-UHFFFAOYSA-N
Molecular formula: C9H12OS
Average molar mass: 168.26 g/mol
Monoisotopic mass: 168.060886

Names & identifiers

Preferred name: 2-(Benzylthio)ethanol
IUPAC: 2-benzylsulfanylethanol
English name: 2-Hydroxyethyl benzyl sulfide
Molecular formula: C9H12OS
Molecular weight: 168.26

Names & synonyms

2-(Benzylthio)ethanol3878-41-92-Hydroxyethyl benzyl sulfide2-benzylsulfanylethanol2-(benzylsulfanyl)ethan-1-ol2-[(Phenylmethyl)thio]ethanolNSC 404004NSC-404004Ethanol, 2-((phenylmethyl)thio)-EINECS 223-405-65R92N7S722DTXSID50192045

Show more names

2-(Benzylthio)2-HYDROXYETHYL BENZY2-(Benzylthio)ethanol >2-[(Phenylmethyl)thio]ethanol2-(BENZYLTHIO) ETHANOL 99%MINBenzyl 2-hydroxyethyl sulfide2-HYDROXYETHYL BENZYL SULPHIDE2-(phenylmethylsulfanyl)ethanol

2-((PHENYLMETHYL)THIO)ETHANOLRefChem:84568DTXCID60114536223-405-62-Hydroxyethylbenzylsulfide2-(benzylthio) ethanolNSC4040042-(Benzylthio)ethan-1-ol

Database identifiers

CAS: 3878-41-9
PubChem CID: 77486
DTXSID: DTXSID50192045
ChEMBL: CHEMBL1742218
UNII: 5R92N7S722
EC Number: 223-405-6
Nikkaji: J217.730G

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 45.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 11
Formal charge: 0
Complexity: 89.6

Physicochemical properties

Boiling point: 168 °C · 168 °C
Density: 1.119 · 1.119±0.06 g/cm3(Predicted)
refractive index: 1.575 · 1.5750-1.5790
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: 14.63 · 14.63±0.10(Predicted)
form: clear liquid
color: Light orange to Yellow to Green
CAS DataBase Reference: 3878 · 3878-41-9(CAS DataBase Reference)
FDA UNII: 5 R92N7S722 · 5R92N7S722
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22
HS Code: 2930.9 · 2930.90.2900