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

• ChemBase ID: 143392
• Molecular Formular: C8H11NO2S2
• Molecular Mass: 217.30844
• Monoisotopic Mass: 217.0231206
• SMILES: CCOC(=O)C(=C(SC)SC)C#N
• Canonical SMILES: CCOC(=O)C(=C(SC)SC)C#N
• InChI: InChI=1S/C8H11NO2S2/c1-4-11-7(10)6(5-9)8(12-2)13-3/h4H2,1-3H3
• InChIKey: POABRARINOCORV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
• IUPAC Traditional name: ethyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
• Synonyms: Ethyl 2-cyano-3,3-bis(methylthio)-2-propenoate; Ethyl 2-cyano-3,3-bis(methylthio)acrylate

Database IDs

• CAS Number: 17823-58-4
• MDL Number: MFCD00143027
• Beilstein Number: 1778721
• PubChem SID: 162237612
• PubChem CID: 2747745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5695574
• LogD (pH = 7.4): 2.5695574
• Log P: 2.5695574
• Molar Refractivity: 66.6749 cm^3
• Polarizability: 22.022438 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24/25
• Safety Statements: 36/37/39
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311

Product Information

• Purity: ≥98.0% (GC)
• Compostion: sulfur content, 28.9-30.1%
• Empirical Formula (Hill Notation): C8H11NO2S2