3-{[(2-methylphenyl)methyl]sulfanyl}propan-1-amine

• ChemBase ID: 308800
• Molecular Formular: C11H17NS
• Molecular Mass: 195.32438
• Monoisotopic Mass: 195.10817055
• SMILES: c1(c(C)cccc1)CSCCCN
• Canonical SMILES: NCCCSCc1ccccc1C
• InChI: InChI=1S/C11H17NS/c1-10-5-2-3-6-11(10)9-13-8-4-7-12/h2-3,5-6H,4,7-9,12H2,1H3
• InChIKey: VIASPJFUAUDJGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-methylphenyl)methyl]sulfanyl}propan-1-amine
• IUPAC Traditional name: 3-{[(2-methylphenyl)methyl]sulfanyl}propan-1-amine
• Synonyms: 3-[(2-methylbenzyl)thio]-1-propanamine

Database IDs

• CAS Number: 1082766-46-8
• MDL Number: MFCD11505334

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.506574
• LogD (pH = 7.4): -0.07191431
• Log P: 2.516894
• Molar Refractivity: 61.4591 cm^3
• Polarizability: 24.095467 Å^3
• Polar Surface Area: 26.02 Å^2