2-[(thiophen-3-ylmethyl)sulfanyl]ethan-1-amine hydrochloride

• ChemBase ID: 250568
• Molecular Formular: C7H12ClNS2
• Molecular Mass: 209.75988
• Monoisotopic Mass: 209.00996907
• SMILES: c1(cscc1)CSCCN.Cl
• Canonical SMILES: NCCSCc1cscc1.Cl
• InChI: InChI=1S/C7H11NS2.ClH/c8-2-4-10-6-7-1-3-9-5-7;/h1,3,5H,2,4,6,8H2;1H
• InChIKey: FXDTUWRVBVSIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(thiophen-3-ylmethyl)sulfanyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[(thiophen-3-ylmethyl)sulfanyl]ethanamine hydrochloride
• Synonyms: 2-[(thien-3-ylmethyl)thio]ethanamine hydrochloride

Database IDs

• MDL Number: MFCD07352248
• PubChem SID: 164306478
• PubChem CID: 17479194

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4370335
• LogD (pH = 7.4): -0.6677044
• Log P: 1.5680474
• Molar Refractivity: 48.8123 cm^3
• Polarizability: 19.085976 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.629

Product Information

• Purity: 95%
• Salt Data: HCl