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

• ChemBase ID: 14593
• Molecular Formular: C7H12N4S
• Molecular Mass: 184.26198
• Monoisotopic Mass: 184.0782674
• SMILES: n1(C2CCCCC2)c(nnn1)S
• Canonical SMILES: Sc1nnnn1C1CCCCC1
• InChI: InChI=1S/C7H12N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,10,12)
• InChIKey: UFYPTOJTJONMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 49847-44-1
• MDL Number: MFCD00022389; MFCD00126070
• PubChem SID: 160977900
• PubChem CID: 708462

CALCULATED PROPERTIES

• Acid pKa: 7.614834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9262432
• LogD (pH = 7.4): 1.7324884
• Log P: 1.9294394
• Molar Refractivity: 62.0319 cm^3
• Polarizability: 18.73099 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 2.617

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%