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

• ChemBase ID: 85521
• Molecular Formular: C9H16O4S2
• Molecular Mass: 252.35094
• Monoisotopic Mass: 252.04900099
• SMILES: O=C(OCC)CSCSCC(=O)OCC
• Canonical SMILES: CCOC(=O)CSCSCC(=O)OCC
• InChI: InChI=1S/C9H16O4S2/c1-3-12-8(10)5-14-7-15-6-9(11)13-4-2/h3-7H2,1-2H3
• InChIKey: NBNGVIRHOBZBHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61713-23-3
• MDL Number: MFCD00026901
• PubChem SID: 162072637
• PubChem CID: 521987

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1559161
• LogD (pH = 7.4): 1.1559161
• Log P: 1.1559161
• Molar Refractivity: 62.5073 cm^3
• Polarizability: 25.038248 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%