1,4λ6-oxathiane-4,4-dione

• ChemBase ID: 81390
• Molecular Formular: C4H8O3S
• Molecular Mass: 136.16952
• Monoisotopic Mass: 136.01941512
• SMILES: S1(=O)(=O)CCOCC1
• Canonical SMILES: O=S1(=O)CCOCC1
• InChI: InChI=1S/C4H8O3S/c5-8(6)3-1-7-2-4-8/h1-4H2
• InChIKey: WWRUZECKUVNAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4λ^6-oxathiane-4,4-dione; 1,4$l^{6}-oxathiane-4,4-dione
• IUPAC Traditional name: 1,4-oxathiane, 4,4-dioxide
• Synonyms: 4,4-Dioxo-1,4-oxathiane; 1,4-Thioxane 1,1-dioxide; 1,4-Oxathiane 4,4-dioxide; 1,4-Oxathiane 4,4-dioxide; 1,4lambda~6~-oxathiane-4,4-dione; 1,4-噻噁烷 4,4-二氧

Database IDs

• CAS Number: 107-61-9
• EC Number: 203-507-7
• MDL Number: MFCD00011683
• Beilstein Number: 110609
• PubChem SID: 162068509
• PubChem CID: 7878

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2150937
• LogD (pH = 7.4): -1.2150937
• Log P: -1.2150937
• Molar Refractivity: 28.6143 cm^3
• Polarizability: 12.35045 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-133°C

Safety Information

• RTECS: RP4375000
• TSCA Listed: 是

Product Information

• Purity: 95+%; 99%