1-benzothiophen-3-amine

• ChemBase ID: 248155
• Molecular Formular: C8H7NS
• Molecular Mass: 149.21288
• Monoisotopic Mass: 149.02992023
• SMILES: s1cc(c2c1cccc2)N
• Canonical SMILES: Nc1csc2c1cccc2
• InChI: InChI=1S/C8H7NS/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5H,9H2
• InChIKey: SPGRIJRGBVPWLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11052626
• PubChem SID: 164304065
• PubChem CID: 11194423

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0203447
• LogD (pH = 7.4): 2.0203447
• Log P: 2.0203447
• Molar Refractivity: 44.0985 cm^3
• Polarizability: 17.63938 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.145

Product Information

• Purity: 95%