methyl[2-(phenylsulfanyl)ethyl]amine

• ChemBase ID: 312422
• Molecular Formular: C9H13NS
• Molecular Mass: 167.27122
• Monoisotopic Mass: 167.07687042
• SMILES: S(c1ccccc1)CCNC
• Canonical SMILES: CNCCSc1ccccc1
• InChI: InChI=1S/C9H13NS/c1-10-7-8-11-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
• InChIKey: DLDHEZJFNPKHCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(phenylsulfanyl)ethyl]amine
• IUPAC Traditional name: methyl[2-(phenylsulfanyl)ethyl]amine
• Synonyms: N-methyl-2-(phenylthio)ethanamine

Database IDs

• CAS Number: 2014-78-0
• MDL Number: MFCD08691918

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2013624
• LogD (pH = 7.4): -0.13840306
• Log P: 1.9773741
• Molar Refractivity: 51.7445 cm^3
• Polarizability: 20.465136 Å^3
• Polar Surface Area: 12.03 Å^2