2-{[(4-methylphenyl)methyl]sulfanyl}ethan-1-amine

• ChemBase ID: 249235
• Molecular Formular: C10H15NS
• Molecular Mass: 181.2978
• Monoisotopic Mass: 181.09252049
• SMILES: c1(ccc(cc1)C)CSCCN
• Canonical SMILES: NCCSCc1ccc(cc1)C
• InChI: InChI=1S/C10H15NS/c1-9-2-4-10(5-3-9)8-12-7-6-11/h2-5H,6-8,11H2,1H3
• InChIKey: LGOBOBXQLWNEPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methylphenyl)methyl]sulfanyl}ethan-1-amine
• IUPAC Traditional name: 2-{[(4-methylphenyl)methyl]sulfanyl}ethanamine
• Synonyms: 2-[(4-methylbenzyl)thio]ethanamine

Database IDs

• CAS Number: 106670-34-2
• MDL Number: MFCD06655639
• PubChem SID: 164305145
• PubChem CID: 4962211

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.70405644
• LogD (pH = 7.4): 0.06524435
• Log P: 2.3010268
• Molar Refractivity: 56.7477 cm^3
• Polarizability: 22.248726 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.482

Product Information

• Purity: 95%