1,4-oxathiane-2,6-dione

• ChemBase ID: 85494
• Molecular Formular: C4H4O3S
• Molecular Mass: 132.13776
• Monoisotopic Mass: 131.98811499
• SMILES: O1C(=O)CSCC1=O
• Canonical SMILES: O=C1CSCC(=O)O1
• InChI: InChI=1S/C4H4O3S/c5-3-1-8-2-4(6)7-3/h1-2H2
• InChIKey: RIIUAPMWDSRBSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-oxathiane-2,6-dione
• IUPAC Traditional name: 1,4-oxathiane-2,6-dione
• Synonyms: 1,4-oxathiane-2,6-dione; 1,4-Oxathiane-2,6-dione; 2,2'-Thiodiacetic acid anhydride; Thiodiglycolic anhydride; 硫代二甘醇酸酐

Database IDs

• CAS Number: 3261-87-8
• EC Number: 000-000-0
• MDL Number: MFCD00051689
• Beilstein Number: 112528
• PubChem SID: 162072610
• PubChem CID: 137871

CALCULATED PROPERTIES

• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.30894965
• LogD (pH = 7.4): -0.30894965
• Log P: -0.30894965
• Molar Refractivity: 28.1507 cm^3
• Polarizability: 11.410804 Å^3

PROPERTIES

Physical Property

• Melting Point: 94-97°C; 95-100°C

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%