2H-1$l^{6}-thiete-1,1-dione

• ChemBase ID: 65214
• Molecular Formular: C3H4O2S
• Molecular Mass: 104.12766
• Monoisotopic Mass: 103.99320037
• SMILES: C1C=CS1(=O)=O
• Canonical SMILES: O=S1(=O)CC=C1
• InChI: InChI=1S/C3H4O2S/c4-6(5)2-1-3-6/h1-2H,3H2
• InChIKey: SYHFISYHXDUGDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1$l^{6}-thiete-1,1-dione
• IUPAC Traditional name: 2H-1$l^{6}-thiete-1,1-dione
• Synonyms: 2H-Thiete-1,1-dioxide

Database IDs

• CAS Number: 7285-32-7
• MDL Number: MFCD13180460
• PubChem SID: 162030953
• PubChem CID: 138974

CALCULATED PROPERTIES

• Acid pKa: 14.466916
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.79199374
• LogD (pH = 7.4): -0.7919938
• Log P: -0.79199374
• Molar Refractivity: 23.1735 cm^3
• Polarizability: 9.522241 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%