5-[(methylsulfanyl)methyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 308713
• Molecular Formular: C3H6N4S
• Molecular Mass: 130.17154
• Monoisotopic Mass: 130.03131721
• SMILES: n1nc([nH]n1)CSC
• Canonical SMILES: CSCc1nnn[nH]1
• InChI: InChI=1S/C3H6N4S/c1-8-2-3-4-6-7-5-3/h2H2,1H3,(H,4,5,6,7)
• InChIKey: PVNCBHGCLJCSRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(methylsulfanyl)methyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[(methylsulfanyl)methyl]-1H-1,2,3,4-tetrazole
• Synonyms: 5-[(methylthio)methyl]-1H-tetrazole

Database IDs

• CAS Number: 36855-39-7
• MDL Number: MFCD20502688

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1721389
• LogD (pH = 7.4): -1.6348436
• Log P: -0.034325
• Molar Refractivity: 35.2395 cm^3
• Polarizability: 12.199004 Å^3
• Polar Surface Area: 54.46 Å^2