[2-(methylsulfanyl)phenyl]methanamine

• ChemBase ID: 74201
• Molecular Formular: C8H11NS
• Molecular Mass: 153.24464
• Monoisotopic Mass: 153.06122036
• SMILES: NCc1c(cccc1)SC
• Canonical SMILES: CSc1ccccc1CN
• InChI: InChI=1S/C8H11NS/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,6,9H2,1H3
• InChIKey: YVEJLBIEESKJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(methylsulfanyl)phenyl]methanamine
• IUPAC Traditional name: [2-(methylsulfanyl)phenyl]methanamine
• Synonyms: 2-(Methylthio)benzylamine

Database IDs

• CAS Number: 56004-83-2
• MDL Number: MFCD00831039
• PubChem SID: 162039120
• PubChem CID: 2736981

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.238799
• LogD (pH = 7.4): -0.15637735
• Log P: 1.7272314
• Molar Refractivity: 47.2903 cm^3
• Polarizability: 18.613735 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139-141°C/15mm

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%