methyl 3-[(2-methoxy-2-oxoethyl)sulfanyl]-3-(thiophen-2-yl)propanoate

• ChemBase ID: 82700
• Molecular Formular: C11H14O4S2
• Molecular Mass: 274.35646
• Monoisotopic Mass: 274.03335093
• SMILES: s1c(ccc1)C(CC(=O)OC)SCC(=O)OC
• Canonical SMILES: COC(=O)CSC(c1cccs1)CC(=O)OC
• InChI: InChI=1S/C11H14O4S2/c1-14-10(12)6-9(8-4-3-5-16-8)17-7-11(13)15-2/h3-5,9H,6-7H2,1-2H3
• InChIKey: AVSGXMOSTWEETL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-methoxy-2-oxoethyl)sulfanyl]-3-(thiophen-2-yl)propanoate
• IUPAC Traditional name: methyl 3-[(2-methoxy-2-oxoethyl)sulfanyl]-3-(thiophen-2-yl)propanoate
• Synonyms: methyl 3-[(2-methoxy-2-oxoethyl)thio]-3-(2-thienyl)propanoate

Database IDs

• CAS Number: 175276-43-4
• MDL Number: MFCD00052155
• PubChem SID: 162069819
• PubChem CID: 2778972

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8865787
• LogD (pH = 7.4): 1.8865787
• Log P: 1.8865787
• Molar Refractivity: 66.7942 cm^3
• Polarizability: 26.554165 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true