[(3-aminopropyl)sulfanyl]benzene

• ChemBase ID: 308014
• Molecular Formular: C9H13NS
• Molecular Mass: 167.27122
• Monoisotopic Mass: 167.07687042
• SMILES: S(c1ccccc1)CCCN
• Canonical SMILES: NCCCSc1ccccc1
• InChI: InChI=1S/C9H13NS/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2
• InChIKey: XJESCJCYQFZYDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2015-09-0
• MDL Number: MFCD05262928

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2627991
• LogD (pH = 7.4): -0.8279174
• Log P: 1.7606609
• Molar Refractivity: 51.6813 cm^3
• Polarizability: 20.46496 Å^3
• Polar Surface Area: 26.02 Å^2