propanedithioamide

• ChemBase ID: 277126
• Molecular Formular: C3H6N2S2
• Molecular Mass: 134.22314
• Monoisotopic Mass: 133.9972402
• SMILES: C(C(=S)N)C(=S)N
• Canonical SMILES: NC(=S)CC(=S)N
• InChI: InChI=1S/C3H6N2S2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)
• InChIKey: UARRJIMJPIHAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propanedithioamide
• IUPAC Traditional name: propanedithioamide
• Synonyms: propanedithioamide

Database IDs

• MDL Number: MFCD00955547
• PubChem SID: 164333036
• PubChem CID: 2771566

CALCULATED PROPERTIES

• Acid pKa: 11.925855
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): -0.16544458
• LogD (pH = 7.4): -0.16543399
• Log P: -0.16526332
• Molar Refractivity: 38.614 cm^3
• Polarizability: 15.407049 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): -1.008

Product Information

• Purity: 95%