2-[(Phenylmethyl)thio]ethanol

C₉H₁₂OSCAS 3878-41-9168.25 g/mol

Open in Covalent MOL file

Alcohol Sulfide

Properties

Molecular formula: C₉H₁₂OS
Molar mass: 168.25 g/mol
Exact mass: 168.0609 Da
Boiling point: 169 °C (at 18 Torr)
logP: 1.91Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 4

Identifiers

CAS number

3878-41-9

SMILES

OCCSCc1ccccc1

InChIKey

ANMHSIXPUAKNLM-UHFFFAOYSA-N

InChI

InChI=1S/C9H12OS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2

Weigh it out

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Names and synonyms

8 names

Ethanol, 2-[(phenylmethyl)thio]-
Ethanol, 2-(benzylthio)-
2-(Benzylthio)ethanol
2-Hydroxyethyl benzyl sulfide
NSC 404004
Benzyl 2-hydroxyethylsulfide
2-Benzylsulfanylethanol
2-(Benzylsulfanyl)ethan-1-ol

Work with 2-[(Phenylmethyl)thio]ethanol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dibenzyl sulfide538-74-961 % similar Phenethyl alcohol60-12-852 % similar 2-(Phenylthio)ethanol699-12-750 % similar Benzenebutanol3360-41-648 % similar Dibenzyl disulfide150-60-748 % similar 8-Phenyl-1-octanol10472-97-646 % similar 5-Phenyl-1-pentanol10521-91-246 % similar 2-[(Phenylmethyl)thio]acetic acid103-46-845 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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