ethyl 2-[(ethoxycarbonyl)sulfanyl]acetate

• ChemBase ID: 86214
• Molecular Formular: C7H12O4S
• Molecular Mass: 192.23278
• Monoisotopic Mass: 192.04562986
• SMILES: S(C(=O)OCC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)SCC(=O)OCC
• InChI: InChI=1S/C7H12O4S/c1-3-10-6(8)5-12-7(9)11-4-2/h3-5H2,1-2H3
• InChIKey: YZAKTJAACUTISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(ethoxycarbonyl)sulfanyl]acetate
• IUPAC Traditional name: ethyl 2-[(ethoxycarbonyl)sulfanyl]acetate
• Synonyms: Ethyl [(ethoxycarbonyl)sulphanyl]acetate; Ethyl [(ethoxycarbonyl)thio]acetate

Database IDs

• CAS Number: 52790-15-5
• MDL Number: MFCD00662532
• PubChem SID: 162073330
• PubChem CID: 2798027

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3226284
• LogD (pH = 7.4): 1.3226284
• Log P: 1.3226284
• Molar Refractivity: 45.8306 cm^3
• Polarizability: 18.3643 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Irritant