methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate

• ChemBase ID: 54024
• Molecular Formular: C7H9NO2S2
• Molecular Mass: 203.28186
• Monoisotopic Mass: 203.00747053
• SMILES: C(#N)C(=C(SC)SC)C(=O)OC
• Canonical SMILES: N#CC(=C(SC)SC)C(=O)OC
• InChI: InChI=1S/C7H9NO2S2/c1-10-6(9)5(4-8)7(11-2)12-3/h1-3H3
• InChIKey: SJDBEROAEMAOJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
• IUPAC Traditional name: methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
• Synonyms: 2-Cyano-3,3-bis-methylsulfanyl-acrylic acid methyl ester; Methyl 3,3-bis(methylsulphanyl)-2-cyanoprop-2-enoate; Methyl 3,3-bis(methylthio)-2-cyanoacrylate; methyl 2-cyano-3,3-bis(methylthio)acrylate

Database IDs

• CAS Number: 3490-92-4
• MDL Number: MFCD00067841
• PubChem SID: 162058787
• PubChem CID: 319957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2127495
• LogD (pH = 7.4): 2.2127495
• Log P: 2.2127495
• Molar Refractivity: 61.9263 cm^3
• Polarizability: 20.189842 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84°C; 84 - 86°C
• Hydrophobicity(logP): -0.202

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%