2-(1H-1,2,3,4-tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

• ChemBase ID: 60061
• Molecular Formular: C10H10N4O2S
• Molecular Mass: 250.277
• Monoisotopic Mass: 250.05244658
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)O)n1nnnc1
• Canonical SMILES: OC(=O)c1c(sc2c1CCCC2)n1cnnn1
• InChI: InChI=1S/C10H10N4O2S/c15-10(16)8-6-3-1-2-4-7(6)17-9(8)14-5-11-12-13-14/h5H,1-4H2,(H,15,16)
• InChIKey: BNYWHMYYSYIHDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3,4-tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• IUPAC Traditional name: 2-(1,2,3,4-tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• Synonyms: 2-(1H-tetrazol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid; 2-(1H-Tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD03123671
• PubChem SID: 162025802
• PubChem CID: 859124

CALCULATED PROPERTIES

• Acid pKa: 3.4516408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16126476
• LogD (pH = 7.4): -1.1898891
• Log P: 2.1993847
• Molar Refractivity: 63.9351 cm^3
• Polarizability: 22.645418 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false