thiolane-2,4-dione

• ChemBase ID: 138134
• Molecular Formular: C4H4O2S
• Molecular Mass: 116.13836
• Monoisotopic Mass: 115.99320037
• SMILES: C1C(=O)CSC1=O
• Canonical SMILES: O=C1SCC(=O)C1
• InChI: InChI=1S/C4H4O2S/c5-3-1-4(6)7-2-3/h1-2H2
• InChIKey: KJLXVAPBVMFHOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiolane-2,4-dione
• IUPAC Traditional name: thiolane-2,4-dione
• Synonyms: Thiotetronic acid; 2,4-Tetrahydrothiophenedione; 4-Hydroxy-2(5H)-thiophenone; 2,4-四氢噻吩二酮; 4-羟基-2(5H)-噻吩酮; 硫代特窗酸

Database IDs

• CAS Number: 51338-33-1
• MDL Number: MFCD00075182
• PubChem SID: 162232392
• PubChem CID: 10214383

CALCULATED PROPERTIES

• Acid pKa: 7.0787544
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.51106036
• LogD (pH = 7.4): 0.03225311
• Log P: 0.28902695
• Molar Refractivity: 27.1922 cm^3
• Polarizability: 10.6821575 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-127 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C4H4O2S