N-[bis(methylsulfanyl)methylidene]methanesulfonamide

• ChemBase ID: 260089
• Molecular Formular: C4H9NO2S3
• Molecular Mass: 199.31476
• Monoisotopic Mass: 198.97954153
• SMILES: S(=O)(=O)(N=C(SC)SC)C
• Canonical SMILES: CSC(=NS(=O)(=O)C)SC
• InChI: InChI=1S/C4H9NO2S3/c1-8-4(9-2)5-10(3,6)7/h1-3H3
• InChIKey: BEAVGOPNGFVGBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[bis(methylsulfanyl)methylidene]methanesulfonamide
• IUPAC Traditional name: N-[bis(methylsulfanyl)methylidene]methanesulfonamide
• Synonyms: N-[bis(methylsulfanyl)methylidene]methanesulfonamide

Database IDs

• MDL Number: MFCD12197352
• PubChem SID: 164315999
• PubChem CID: 13449843

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0953038
• LogD (pH = 7.4): 1.0953038
• Log P: 1.0953038
• Molar Refractivity: 46.6518 cm^3
• Polarizability: 19.24658 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): -0.285

Product Information

• Purity: 95%