ethyl 2-cyano-2-(1,1-dioxo-1λ6-thiolan-3-yl)acetate

• ChemBase ID: 256687
• Molecular Formular: C9H13NO4S
• Molecular Mass: 231.26882
• Monoisotopic Mass: 231.0565289
• SMILES: S1(=O)(=O)CC(C(C(=O)OCC)C#N)CC1
• Canonical SMILES: CCOC(=O)C(C1CCS(=O)(=O)C1)C#N
• InChI: InChI=1S/C9H13NO4S/c1-2-14-9(11)8(5-10)7-3-4-15(12,13)6-7/h7-8H,2-4,6H2,1H3
• InChIKey: URGBZEUFVCDDMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-(1,1-dioxo-1λ^6-thiolan-3-yl)acetate
• IUPAC Traditional name: ethyl 2-cyano-2-(1,1-dioxo-1λ^6-thiolan-3-yl)acetate
• Synonyms: ethyl cyano(1,1-dioxidotetrahydrothien-3-yl)acetate

Database IDs

• MDL Number: MFCD00519592
• PubChem SID: 164312597
• PubChem CID: 3549920

CALCULATED PROPERTIES

• Acid pKa: 8.279747
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8068785
• LogD (pH = 7.4): -0.8593067
• Log P: -0.80616635
• Molar Refractivity: 53.4347 cm^3
• Polarizability: 21.504004 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.724

Product Information

• Purity: 95%