2-[(2,2-diethoxyethyl)sulfanyl]-1,1-diethoxyethane

• ChemBase ID: 81147
• Molecular Formular: C12H26O4S
• Molecular Mass: 266.39744
• Monoisotopic Mass: 266.15518031
• SMILES: S(CC(OCC)OCC)CC(OCC)OCC
• Canonical SMILES: CCOC(CSCC(OCC)OCC)OCC
• InChI: InChI=1S/C12H26O4S/c1-5-13-11(14-6-2)9-17-10-12(15-7-3)16-8-4/h11-12H,5-10H2,1-4H3
• InChIKey: BFAKMCFOJJJDRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2-diethoxyethyl)sulfanyl]-1,1-diethoxyethane
• IUPAC Traditional name: 2-[(2,2-diethoxyethyl)sulfanyl]-1,1-diethoxyethane
• Synonyms: 2-[(2,2-diethoxyethyl)thio]-1,1-diethoxyethane

Database IDs

• MDL Number: MFCD00051602
• PubChem SID: 162068266
• PubChem CID: 2776988

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1378915
• LogD (pH = 7.4): 2.1378915
• Log P: 2.1378915
• Molar Refractivity: 72.1625 cm^3
• Polarizability: 28.682392 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true