2-(propylsulfanyl)ethan-1-amine

• ChemBase ID: 308753
• Molecular Formular: C5H13NS
• Molecular Mass: 119.22842
• Monoisotopic Mass: 119.07687042
• SMILES: S(CCN)CCC
• Canonical SMILES: CCCSCCN
• InChI: InChI=1S/C5H13NS/c1-2-4-7-5-3-6/h2-6H2,1H3
• InChIKey: KHHKBTRFZTUVRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propylsulfanyl)ethan-1-amine
• IUPAC Traditional name: 2-(propylsulfanyl)ethanamine
• Synonyms: 2-(propylthio)ethanamine

Database IDs

• CAS Number: 36517-93-8
• MDL Number: MFCD00015544

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.0630012
• LogD (pH = 7.4): -1.298441
• Log P: 0.9424627
• Molar Refractivity: 36.3665 cm^3
• Polarizability: 14.540572 Å^3
• Polar Surface Area: 26.02 Å^2