2-[(naphthalen-1-ylmethyl)sulfanyl]ethan-1-amine

• ChemBase ID: 262861
• Molecular Formular: C13H15NS
• Molecular Mass: 217.3299
• Monoisotopic Mass: 217.09252049
• SMILES: c12c(CSCCN)cccc1cccc2
• Canonical SMILES: NCCSCc1cccc2c1cccc2
• InChI: InChI=1S/C13H15NS/c14-8-9-15-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10,14H2
• InChIKey: YSIYYYWNPCHYKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(naphthalen-1-ylmethyl)sulfanyl]ethan-1-amine
• IUPAC Traditional name: 2-[(naphthalen-1-ylmethyl)sulfanyl]ethanamine
• Synonyms: 2-[(naphthalen-1-ylmethyl)sulfanyl]ethan-1-amine

Database IDs

• MDL Number: MFCD02763616
• PubChem SID: 164318771
• PubChem CID: 13839210

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.22799934
• LogD (pH = 7.4): 0.5413228
• Log P: 2.7770822
• Molar Refractivity: 68.1567 cm^3
• Polarizability: 28.100538 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.187

Product Information

• Purity: 95%