1-(1-benzothiophen-3-yl)ethane-1,2-diamine

• ChemBase ID: 243288
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: c1(csc2c1cccc2)C(N)CN
• Canonical SMILES: NCC(c1csc2c1cccc2)N
• InChI: InChI=1S/C10H12N2S/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-4,6,9H,5,11-12H2
• InChIKey: PGDBMRTYHJMUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophen-3-yl)ethane-1,2-diamine
• IUPAC Traditional name: 1-(1-benzothiophen-3-yl)ethane-1,2-diamine
• Synonyms: 1-(1-benzothiophen-3-yl)ethane-1,2-diamine

Database IDs

• MDL Number: MFCD16848659
• PubChem SID: 164299198
• PubChem CID: 62699619

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.672966
• LogD (pH = 7.4): -0.5229026
• Log P: 1.2378223
• Molar Refractivity: 55.4915 cm^3
• Polarizability: 23.274843 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.297

Product Information

• Purity: 95%