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

• ChemBase ID: 311152
• Molecular Formular: C10H10N4OS
• Molecular Mass: 234.2776
• Monoisotopic Mass: 234.05753196
• SMILES: n1(c(nnn1)SCC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)CSc1nnnn1c1ccccc1
• InChI: InChI=1S/C10H10N4OS/c1-8(15)7-16-10-11-12-13-14(10)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: FDXMSEVSSDFTDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propan-2-one
• IUPAC Traditional name: 1-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]propan-2-one
• Synonyms: 1-[(1-phenyl-1H-tetrazol-5-yl)thio]acetone

Database IDs

• CAS Number: 25803-68-3
• MDL Number: MFCD00453350

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8194122
• LogD (pH = 7.4): 1.8194122
• Log P: 1.8194122
• Molar Refractivity: 65.0084 cm^3
• Polarizability: 24.33782 Å^3
• Polar Surface Area: 60.67 Å^2