methyl 2-({[(2-methoxy-2-oxoethyl)sulfanyl]methyl}sulfanyl)acetate

• ChemBase ID: 85520
• Molecular Formular: C7H12O4S2
• Molecular Mass: 224.29778
• Monoisotopic Mass: 224.01770086
• SMILES: O=C(OC)CSCSCC(=O)OC
• Canonical SMILES: COC(=O)CSCSCC(=O)OC
• InChI: InChI=1S/C7H12O4S2/c1-10-6(8)3-12-5-13-4-7(9)11-2/h3-5H2,1-2H3
• InChIKey: BFHDRPZMLANSSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({[(2-methoxy-2-oxoethyl)sulfanyl]methyl}sulfanyl)acetate
• IUPAC Traditional name: methyl 2-({[(2-methoxy-2-oxoethyl)sulfanyl]methyl}sulfanyl)acetate
• Synonyms: methyl 2-({[(2-methoxy-2-oxoethyl)thio]methyl}thio)acetate

Database IDs

• CAS Number: 74705-25-2
• MDL Number: MFCD00052822
• PubChem SID: 162072636
• PubChem CID: 2795412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.44230017
• LogD (pH = 7.4): 0.44230017
• Log P: 0.44230017
• Molar Refractivity: 53.0101 cm^3
• Polarizability: 21.386436 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true