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

• ChemBase ID: 58251
• Molecular Formular: C9H11N5S
• Molecular Mass: 221.28214
• Monoisotopic Mass: 221.07351638
• SMILES: c1(c(sc2c1CCCC2)N)c1nnn[nH]1
• Canonical SMILES: Nc1sc2c(c1c1nnn[nH]1)CCCC2
• InChI: InChI=1S/C9H11N5S/c10-8-7(9-11-13-14-12-9)5-3-1-2-4-6(5)15-8/h1-4,10H2,(H,11,12,13,14)
• InChIKey: ILWBZFQYVYUOSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3,4-tetrazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC Traditional name: 3-(1H-1,2,3,4-tetrazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• Synonyms: [3-(1H-Tetrazol-5-yl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amine

Database IDs

• MDL Number: MFCD06619450
• PubChem SID: 162063014
• PubChem CID: 5302410

CALCULATED PROPERTIES

• Acid pKa: 4.108085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.75170845
• LogD (pH = 7.4): 0.3530228
• Log P: 1.9560115
• Molar Refractivity: 71.8066 cm^3
• Polarizability: 21.973999 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false