methyl 2-[(2-cyanoethyl)sulfanyl]acetate

• ChemBase ID: 82708
• Molecular Formular: C6H9NO2S
• Molecular Mass: 159.20616
• Monoisotopic Mass: 159.03539953
• SMILES: N#CCCSCC(=O)OC
• Canonical SMILES: N#CCCSCC(=O)OC
• InChI: InChI=1S/C6H9NO2S/c1-9-6(8)5-10-4-2-3-7/h2,4-5H2,1H3
• InChIKey: DHAHVACWVYUNEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2-cyanoethyl)sulfanyl]acetate
• IUPAC Traditional name: methyl 2-[(2-cyanoethyl)sulfanyl]acetate
• Synonyms: methyl 2-[(2-cyanoethyl)thio]acetate

Database IDs

• CAS Number: 60785-76-4
• MDL Number: MFCD00052160
• PubChem SID: 162069827
• PubChem CID: 2778984

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.20528992
• LogD (pH = 7.4): 0.20528992
• Log P: 0.20528992
• Molar Refractivity: 39.7055 cm^3
• Polarizability: 15.504327 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%