2,5-dihydro(2,2,5,5-2H4)-1λ6-thiophene-1,1-dione

• ChemBase ID: 137146
• Molecular Formular: C4H6O2S
• Molecular Mass: 118.15424
• Monoisotopic Mass: 118.00885043
• SMILES: C1C=CCS1(=O)=O
• Canonical SMILES: O=S1(=O)CC=CC1
• InChI: InChI=1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2
• InChIKey: MBDNRNMVTZADMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dihydro(2,2,5,5-^2H₄)-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: (2,2,5,5-^2H₄)-1λ^6-thiophene-1,1-dione
• Synonyms: Butadiene sulfone-2,2,5,5-d4; 丁二烯砜-2,2,5,5-d4

Database IDs

• CAS Number: 20966-34-1
• MDL Number: MFCD00064336
• PubChem SID: 24859272; 162231411
• PubChem CID: 12216878

CALCULATED PROPERTIES

• Acid pKa: 16.104263
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6409026
• LogD (pH = 7.4): -0.6409026
• Log P: -0.6409026
• Molar Refractivity: 28.7166 cm^3
• Polarizability: 11.343716 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-68 °C(lit.)
• Flash Point: 112 °C; 233.6 °F
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-37/39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 122.1 by atom % calculation
• Empirical Formula (Hill Notation): C4D4H2O2S

DETAILS

Sigma Aldrich - 320595

Packaging
1, 10 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
Application
Convenient source of butadiene-1,1,4,4-d4.1