3,3-diethoxy-1$l^{6}-thietane-1,1-dione

• ChemBase ID: 65357
• Molecular Formular: C7H14O4S
• Molecular Mass: 194.24866
• Monoisotopic Mass: 194.06127993
• SMILES: C1C(CS1(=O)=O)(OCC)OCC
• Canonical SMILES: CCOC1(OCC)CS(=O)(=O)C1
• InChI: InChI=1S/C7H14O4S/c1-3-10-7(11-4-2)5-12(8,9)6-7/h3-6H2,1-2H3
• InChIKey: YRLIIXCIJVXYTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-diethoxy-1$l^{6}-thietane-1,1-dione
• IUPAC Traditional name: 3,3-diethoxy-1$l^{6}-thietane-1,1-dione
• Synonyms: 3,3-Diethoxythietane 1,1-dioxide

Database IDs

• CAS Number: 18487-59-7
• MDL Number: MFCD18642383
• PubChem SID: 162031096
• PubChem CID: 253886

CALCULATED PROPERTIES

• Log P: 0.011731681
• Molar Refractivity: 44.0002 cm^3
• Polarizability: 18.55789 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.011731681
• LogD (pH = 7.4): 0.011731681

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%