1-benzothiophen-3-ylmethanamine

• ChemBase ID: 263053
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: c1(csc2c1cccc2)CN
• Canonical SMILES: NCc1csc2c1cccc2
• InChI: InChI=1S/C9H9NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H,5,10H2
• InChIKey: WHTPXNOFEHTZAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophen-3-ylmethanamine
• IUPAC Traditional name: 1-benzothiophen-3-ylmethanamine
• Synonyms: 1-benzothiophen-3-ylmethanamine

Database IDs

• MDL Number: MFCD00176440
• PubChem SID: 164318963
• PubChem CID: 2776347

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.99694
• LogD (pH = 7.4): 0.05173577
• Log P: 1.975039
• Molar Refractivity: 47.8715 cm^3
• Polarizability: 19.912863 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.124

Product Information

• Purity: 95%