2-[4-(1H-1,2,3,4-tetrazol-1-yl)thian-4-yl]acetic acid

• ChemBase ID: 121123
• Molecular Formular: C8H12N4O2S
• Molecular Mass: 228.27148
• Monoisotopic Mass: 228.06809664
• SMILES: n1(nnnc1)C1(CC(=O)O)CCSCC1
• Canonical SMILES: OC(=O)CC1(CCSCC1)n1cnnn1
• InChI: InChI=1S/C8H12N4O2S/c13-7(14)5-8(1-3-15-4-2-8)12-6-9-10-11-12/h6H,1-5H2,(H,13,14)
• InChIKey: KMCSYTSZSNKEEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-1,2,3,4-tetrazol-1-yl)thian-4-yl]acetic acid
• IUPAC Traditional name: [4-(1,2,3,4-tetrazol-1-yl)thian-4-yl]acetic acid
• Synonyms: 2-(4-(1H-tetrazol-1-yl)tetrahydro-2H-thiopyran-4-yl)acetic acid

Database IDs

• PubChem SID: 162215476
• PubChem CID: 60178393

CALCULATED PROPERTIES

• Acid pKa: 3.8495963
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8101803
• LogD (pH = 7.4): -3.3947682
• Log P: -0.1558633
• Molar Refractivity: 68.6613 cm^3
• Polarizability: 21.259562 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true