1-(thiophen-2-ylmethyl)-1H-1,2,3,4-tetrazole-5-thiol

• ChemBase ID: 250760
• Molecular Formular: C6H6N4S2
• Molecular Mass: 198.26864
• Monoisotopic Mass: 198.00338821
• SMILES: n1(c(nnn1)S)Cc1sccc1
• Canonical SMILES: Sc1nnnn1Cc1cccs1
• InChI: InChI=1S/C6H6N4S2/c11-6-7-8-9-10(6)4-5-2-1-3-12-5/h1-3H,4H2,(H,7,9,11)
• InChIKey: YCUWTEKMYZRDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-ylmethyl)-1H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 1-(thiophen-2-ylmethyl)-1,2,3,4-tetrazole-5-thiol
• Synonyms: 1-(thien-2-ylmethyl)-1H-tetrazole-5-thiol

Database IDs

• MDL Number: MFCD07686070
• PubChem SID: 164306670
• PubChem CID: 7131464

CALCULATED PROPERTIES

• Acid pKa: 7.287151
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7607564
• LogD (pH = 7.4): 1.4270223
• Log P: 1.7675234
• Molar Refractivity: 62.5202 cm^3
• Polarizability: 18.546059 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.974

Product Information

• Purity: 95%