[3-(methylsulfanyl)phenyl]methanamine

• ChemBase ID: 306637
• Molecular Formular: C8H11NS
• Molecular Mass: 153.24464
• Monoisotopic Mass: 153.06122036
• SMILES: S(c1cc(CN)ccc1)C
• Canonical SMILES: NCc1cccc(c1)SC
• InChI: InChI=1S/C8H11NS/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3
• InChIKey: VOGFCUBKCHJNFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(methylsulfanyl)phenyl]methanamine
• IUPAC Traditional name: [3-(methylsulfanyl)phenyl]methanamine
• Synonyms: 1-[3-(methylthio)phenyl]methanamine

Database IDs

• CAS Number: 93071-78-4
• MDL Number: MFCD08059734

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2540375
• LogD (pH = 7.4): -0.26527056
• Log P: 1.7272314
• Molar Refractivity: 47.2903 cm^3
• Polarizability: 18.612652 Å^3
• Polar Surface Area: 26.02 Å^2