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

• ChemBase ID: 308728
• Molecular Formular: C10H15NS
• Molecular Mass: 181.2978
• Monoisotopic Mass: 181.09252049
• SMILES: c1(c(C)cccc1)CSCCN
• Canonical SMILES: NCCSCc1ccccc1C
• InChI: InChI=1S/C10H15NS/c1-9-4-2-3-5-10(9)8-12-7-6-11/h2-5H,6-8,11H2,1H3
• InChIKey: RXUHXIBQQMQLFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 60116-43-0
• MDL Number: MFCD09034636

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.70405567
• LogD (pH = 7.4): 0.065254785
• Log P: 2.3010268
• Molar Refractivity: 56.7477 cm^3
• Polarizability: 22.248964 Å^3
• Polar Surface Area: 26.02 Å^2