[3-methyl-4-(methylsulfanyl)phenyl]methanamine

• ChemBase ID: 237946
• Molecular Formular: C9H13NS
• Molecular Mass: 167.27122
• Monoisotopic Mass: 167.07687042
• SMILES: c1(c(ccc(c1)CN)SC)C
• Canonical SMILES: NCc1ccc(c(c1)C)SC
• InChI: InChI=1S/C9H13NS/c1-7-5-8(6-10)3-4-9(7)11-2/h3-5H,6,10H2,1-2H3
• InChIKey: SMGSGMPCSAPFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-methyl-4-(methylsulfanyl)phenyl]methanamine
• IUPAC Traditional name: [3-methyl-4-(methylsulfanyl)phenyl]methanamine
• Synonyms: [3-methyl-4-(methylsulfanyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD12779648
• PubChem SID: 164293856
• PubChem CID: 61023193

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7496077
• LogD (pH = 7.4): 0.1702195
• Log P: 2.2406528
• Molar Refractivity: 52.3315 cm^3
• Polarizability: 20.378696 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.152

Product Information

• Purity: 95%