1-[2-(thiophen-2-yl)ethyl]-1H-1,2,3,4-tetrazole-5-thiol

• ChemBase ID: 252281
• Molecular Formular: C7H8N4S2
• Molecular Mass: 212.29522
• Monoisotopic Mass: 212.01903828
• SMILES: n1(c(nnn1)S)CCc1sccc1
• Canonical SMILES: Sc1nnnn1CCc1cccs1
• InChI: InChI=1S/C7H8N4S2/c12-7-8-9-10-11(7)4-3-6-2-1-5-13-6/h1-2,5H,3-4H2,(H,8,10,12)
• InChIKey: DMJJFBTYTMIJHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(thiophen-2-yl)ethyl]-1H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 1-[2-(thiophen-2-yl)ethyl]-1,2,3,4-tetrazole-5-thiol
• Synonyms: 1-(2-thien-2-ylethyl)-1H-tetrazole-5-thiol

Database IDs

• MDL Number: MFCD08444258
• PubChem SID: 164308191
• PubChem CID: 16227145

CALCULATED PROPERTIES

• Acid pKa: 7.466865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.051698
• LogD (pH = 7.4): 1.8010354
• Log P: 2.0561845
• Molar Refractivity: 67.3856 cm^3
• Polarizability: 20.296316 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.303

Product Information

• Purity: 95%