methyl 3-[(2-methoxy-2-oxoethyl)sulfanyl]butanoate

• ChemBase ID: 81694
• Molecular Formular: C8H14O4S
• Molecular Mass: 206.25936
• Monoisotopic Mass: 206.06127993
• SMILES: O=C(CC(SCC(=O)OC)C)OC
• Canonical SMILES: COC(=O)CSC(CC(=O)OC)C
• InChI: InChI=1S/C8H14O4S/c1-6(4-7(9)11-2)13-5-8(10)12-3/h6H,4-5H2,1-3H3
• InChIKey: DJTWZCMETVXNSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-methoxy-2-oxoethyl)sulfanyl]butanoate
• IUPAC Traditional name: methyl 3-[(2-methoxy-2-oxoethyl)sulfanyl]butanoate
• Synonyms: methyl 3-[(2-methoxy-2-oxoethyl)thio]butanoate

Database IDs

• CAS Number: 78648-41-6
• MDL Number: MFCD00205191
• PubChem SID: 162068813
• PubChem CID: 2777633

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6060322
• LogD (pH = 7.4): 0.6060322
• Log P: 0.6060322
• Molar Refractivity: 49.9633 cm^3
• Polarizability: 20.137564 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true