1,1-diethoxy-2-(methylsulfanyl)ethane

• ChemBase ID: 277037
• Molecular Formular: C7H16O2S
• Molecular Mass: 164.26574
• Monoisotopic Mass: 164.08710075
• SMILES: C(OCC)(OCC)CSC
• Canonical SMILES: CSCC(OCC)OCC
• InChI: InChI=1S/C7H16O2S/c1-4-8-7(6-10-3)9-5-2/h7H,4-6H2,1-3H3
• InChIKey: FMRPQNGHKPJXCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethoxy-2-(methylsulfanyl)ethane
• IUPAC Traditional name: 1,1-diethoxy-2-(methylsulfanyl)ethane
• Synonyms: 1,1-diethoxy-2-(methylsulfanyl)ethane

Database IDs

• MDL Number: MFCD00085724
• PubChem SID: 164332947
• PubChem CID: 295980

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6807356
• LogD (pH = 7.4): 1.6807356
• Log P: 1.6807356
• Molar Refractivity: 45.5271 cm^3
• Polarizability: 18.071297 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.23

Product Information

• Purity: 95%