2-cyano-3-(prop-2-en-1-ylsulfanyl)-3-sulfanylprop-2-enamide

• ChemBase ID: 80851
• Molecular Formular: C7H8N2OS2
• Molecular Mass: 200.28122
• Monoisotopic Mass: 200.00780489
• SMILES: N#C/C(=C(\S)/SCC=C)/C(=O)N
• Canonical SMILES: NC(=O)/C(=C(\SCC=C)/S)/C#N
• InChI: InChI=1S/C7H8N2OS2/c1-2-3-12-7(11)5(4-8)6(9)10/h2,11H,1,3H2,(H2,9,10)
• InChIKey: LOSITGQBCUFRQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-(prop-2-en-1-ylsulfanyl)-3-sulfanylprop-2-enamide
• IUPAC Traditional name: 2-cyano-3-(prop-2-en-1-ylsulfanyl)-3-sulfanylprop-2-enamide
• Synonyms: 3-(allylthio)-2-cyano-3-mercaptoacrylamide

Database IDs

• MDL Number: MFCD02682082
• PubChem SID: 162067970
• PubChem CID: 2776660

CALCULATED PROPERTIES

• Acid pKa: 6.133658
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1835111
• LogD (pH = 7.4): 0.3463233
• Log P: 1.2670422
• Molar Refractivity: 63.5403 cm^3
• Polarizability: 20.36965 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true