N-methylpropanedithioamide

• ChemBase ID: 277130
• Molecular Formular: C4H8N2S2
• Molecular Mass: 148.24972
• Monoisotopic Mass: 148.01289027
• SMILES: C(C(=S)NC)C(=S)N
• Canonical SMILES: CNC(=S)CC(=S)N
• InChI: InChI=1S/C4H8N2S2/c1-6-4(8)2-3(5)7/h2H2,1H3,(H2,5,7)(H,6,8)
• InChIKey: YFVWNADYGIJTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylpropanedithioamide
• IUPAC Traditional name: N-methylpropanedithioamide
• Synonyms: N-methylpropanedithioamide

Database IDs

• MDL Number: MFCD06245140
• PubChem SID: 164333040
• PubChem CID: 2771314

CALCULATED PROPERTIES

• Acid pKa: 11.674422
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.058119696
• LogD (pH = 7.4): 0.058110505
• Log P: 0.05841274
• Molar Refractivity: 43.5107 cm^3
• Polarizability: 17.253702 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.843

Product Information

• Purity: 95%