ethyl 2-(cyanosulfanyl)acetate

• ChemBase ID: 81803
• Molecular Formular: C5H7NO2S
• Molecular Mass: 145.17958
• Monoisotopic Mass: 145.01974947
• SMILES: N#CSCC(=O)OCC
• Canonical SMILES: CCOC(=O)CSC#N
• InChI: InChI=1S/C5H7NO2S/c1-2-8-5(7)3-9-4-6/h2-3H2,1H3
• InChIKey: ZRJIGKLTDLURBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(cyanosulfanyl)acetate
• IUPAC Traditional name: ethyl 2-(cyanosulfanyl)acetate
• Synonyms: ethyl 2-thiocyanatoacetate

Database IDs

• MDL Number: MFCD00101190
• PubChem SID: 162068922
• PubChem CID: 21446

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5621135
• LogD (pH = 7.4): 0.5621135
• Log P: 0.5621135
• Molar Refractivity: 35.7481 cm^3
• Polarizability: 13.719493 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true