[4-(methylsulfanyl)phenyl]methanamine

• ChemBase ID: 9787
• Molecular Formular: C8H11NS
• Molecular Mass: 153.24464
• Monoisotopic Mass: 153.06122036
• SMILES: c1c(ccc(c1)CN)SC
• Canonical SMILES: NCc1ccc(cc1)SC
• InChI: InChI=1S/C8H11NS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3
• InChIKey: SBMPBXFNKYJNIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(methylsulfanyl)phenyl]methanamine
• IUPAC Traditional name: [4-(methylsulfanyl)phenyl]methanamine
• Synonyms: [4-(methylsulfanyl)phenyl]methanamine; 4-(Methylthio)benzylamine

Database IDs

• CAS Number: 83171-39-5
• MDL Number: MFCD01310831
• PubChem SID: 160973094
• PubChem CID: 2760080

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2586074
• LogD (pH = 7.4): -0.30330032
• Log P: 1.7272314
• Molar Refractivity: 47.2903 cm^3
• Polarizability: 18.61248 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114°C/5mm
• Density: 1.10
• Hydrophobicity(logP): 1.653

Safety Information

• Storage Warning: IRRITANT, STENCH
• TSCA Listed: false

Product Information

• Purity: 95%