2-methyl-2H-1,2,3,4-tetrazole-5-thiol

• ChemBase ID: 51916
• Molecular Formular: C2H4N4S
• Molecular Mass: 116.14496
• Monoisotopic Mass: 116.01566715
• SMILES: n1c(nnn1C)S
• Canonical SMILES: Cn1nnc(n1)S
• InChI: InChI=1S/C2H4N4S/c1-6-4-2(7)3-5-6/h1H3,(H,4,7)
• InChIKey: RLRIYDBAFPKSRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 2-methyl-1,2,3,4-tetrazole-5-thiol
• Synonyms: 2-Methyl-2H-1,2,3,4-tetrazole-5-thiol

Database IDs

• CAS Number: 42150-25-4
• MDL Number: MFCD00053366
• PubChem SID: 162056679
• PubChem CID: 19994053

CALCULATED PROPERTIES

• Acid pKa: 8.642594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6280567
• LogD (pH = 7.4): 0.6051299
• Log P: 0.6283576
• Molar Refractivity: 41.1809 cm^3
• Polarizability: 10.316267 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%