[(3-aminopropyl)sulfanyl]cyclohexane

• ChemBase ID: 308680
• Molecular Formular: C9H19NS
• Molecular Mass: 173.31886
• Monoisotopic Mass: 173.12382061
• SMILES: S(C1CCCCC1)CCCN
• Canonical SMILES: NCCCSC1CCCCC1
• InChI: InChI=1S/C9H19NS/c10-7-4-8-11-9-5-2-1-3-6-9/h9H,1-8,10H2
• InChIKey: IYRIBRIAXGCUFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-aminopropyl)sulfanyl]cyclohexane
• IUPAC Traditional name: [(3-aminopropyl)sulfanyl]cyclohexane
• Synonyms: 3-(cyclohexylthio)-1-propanamine

Database IDs

• CAS Number: 56216-09-2
• MDL Number: MFCD00093014

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.048976
• LogD (pH = 7.4): -0.6143165
• Log P: 1.9744921
• Molar Refractivity: 52.8687 cm^3
• Polarizability: 21.187063 Å^3
• Polar Surface Area: 26.02 Å^2