1-[3-(5-sulfanyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 58943
• Molecular Formular: C9H8N4OS
• Molecular Mass: 220.25102
• Monoisotopic Mass: 220.0418819
• SMILES: n1nn(c(n1)S)c1cc(ccc1)C(=O)C
• Canonical SMILES: CC(=O)c1cccc(c1)n1nnnc1S
• InChI: InChI=1S/C9H8N4OS/c1-6(14)7-3-2-4-8(5-7)13-9(15)10-11-12-13/h2-5H,1H3,(H,10,12,15)
• InChIKey: VAGPZPLLQLBYGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-sulfanyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(5-sulfanyl-1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• Synonyms: 1-[3-(5-Mercapto-1H-tetrazol-1-yl)phenyl]ethanone

Database IDs

• MDL Number: MFCD05625740
• PubChem SID: 162063706
• PubChem CID: 4769987

CALCULATED PROPERTIES

• Acid pKa: 7.301932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3392326
• LogD (pH = 7.4): 1.0128831
• Log P: 1.3457749
• Molar Refractivity: 60.8788 cm^3
• Polarizability: 22.475971 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false