2-(benzylsulfanyl)ethan-1-amine

• ChemBase ID: 24780
• Molecular Formular: C9H13NS
• Molecular Mass: 167.27122
• Monoisotopic Mass: 167.07687042
• SMILES: S(Cc1ccccc1)CCN
• Canonical SMILES: NCCSCc1ccccc1
• InChI: InChI=1S/C9H13NS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,6-8,10H2
• InChIKey: PNCWHIAZZSDHPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)ethan-1-amine
• IUPAC Traditional name: 2-(benzylsulfanyl)ethanamine
• Synonyms: 2-(Benzylthio)ethanamine

Database IDs

• CAS Number: 1007-54-1; 22572-33-4
• MDL Number: MFCD00981957
• PubChem SID: 160988087
• PubChem CID: 31198

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2174778
• LogD (pH = 7.4): -0.44817704
• Log P: 1.7876054
• Molar Refractivity: 51.7065 cm^3
• Polarizability: 20.483002 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.983

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%