N-(methoxymethanethioyl)hydrazin-1-imine

• ChemBase ID: 815797
• Molecular Formular: C2H5N3OS
• Molecular Mass: 119.1456
• Monoisotopic Mass: 119.0153328
• SMILES: N(=NN)C(=S)OC
• Canonical SMILES: COC(=S)N=NN
• InChI: InChI=1S/C2H5N3OS/c1-6-2(7)4-5-3/h1H3,(H2,3,4,7)
• InChIKey: FSWBOYMXRJCSJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(methoxymethanethioyl)hydrazin-1-imine
• IUPAC Traditional name: N-(methoxymethanethioyl)hydrazin-1-imine
• Synonyms: METHYL HYDRAZONOTHIOCARBAMATE

Database IDs

• CAS Number: 44387-06-6

CALCULATED PROPERTIES

• Acid pKa: 18.531599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.771535
• LogD (pH = 7.4): 0.7715882
• Log P: 0.7715889
• Molar Refractivity: 32.4787 cm^3
• Polarizability: 11.72395 Å^3
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%