1-(1-benzothiophen-3-yl)ethan-1-amine

• ChemBase ID: 270560
• Molecular Formular: C10H11NS
• Molecular Mass: 177.26604
• Monoisotopic Mass: 177.06122036
• SMILES: c1(csc2c1cccc2)C(N)C
• Canonical SMILES: CC(c1csc2c1cccc2)N
• InChI: InChI=1S/C10H11NS/c1-7(11)9-6-12-10-5-3-2-4-8(9)10/h2-7H,11H2,1H3
• InChIKey: QHQWHUVCNWLPGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophen-3-yl)ethan-1-amine
• IUPAC Traditional name: 1-(1-benzothiophen-3-yl)ethanamine
• Synonyms: 1-(1-benzothiophen-3-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD10691654
• PubChem SID: 164326470
• PubChem CID: 14152978

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.604607
• LogD (pH = 7.4): 0.26148614
• Log P: 2.391614
• Molar Refractivity: 52.2903 cm^3
• Polarizability: 21.759663 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.433

Product Information

• Purity: 95%