2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethan-1-amine

• ChemBase ID: 308325
• Molecular Formular: C10H15NS
• Molecular Mass: 181.2978
• Monoisotopic Mass: 181.09252049
• SMILES: c12c(scc1CCN)CCCC2
• Canonical SMILES: NCCc1csc2c1CCCC2
• InChI: InChI=1S/C10H15NS/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h7H,1-6,11H2
• InChIKey: QWZNRJVGYXLBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanamine
• Synonyms: 2-(4,5,6,7-tetrahydro-1-benzothien-3-yl)ethanamine

Database IDs

• CAS Number: 913526-84-8
• MDL Number: MFCD11053956

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.251686
• LogD (pH = 7.4): 0.5248074
• Log P: 2.752811
• Molar Refractivity: 53.8125 cm^3
• Polarizability: 20.574537 Å^3
• Polar Surface Area: 26.02 Å^2