methyl[3-(phenylsulfanyl)propyl]amine

• ChemBase ID: 312356
• Molecular Formular: C10H15NS
• Molecular Mass: 181.2978
• Monoisotopic Mass: 181.09252049
• SMILES: S(c1ccccc1)CCCNC
• Canonical SMILES: CNCCCSc1ccccc1
• InChI: InChI=1S/C10H15NS/c1-11-8-5-9-12-10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3
• InChIKey: JTKPZAFRQHLJTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[3-(phenylsulfanyl)propyl]amine
• IUPAC Traditional name: methyl[3-(phenylsulfanyl)propyl]amine
• Synonyms: N-methyl-3-(phenylthio)-1-propanamine

Database IDs

• CAS Number: 114458-67-2
• MDL Number: MFCD08691907

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.034126
• LogD (pH = 7.4): -0.47802746
• Log P: 2.1932414
• Molar Refractivity: 56.4559 cm^3
• Polarizability: 22.311905 Å^3
• Polar Surface Area: 12.03 Å^2