2H,3H,5H,7H-[1,4]dithiino[2,3-c]furan-5,7-dione

• ChemBase ID: 140281
• Molecular Formular: C6H4O3S2
• Molecular Mass: 188.22416
• Monoisotopic Mass: 187.96018599
• SMILES: C1CSC2=C(S1)C(=O)OC2=O
• Canonical SMILES: O=C1OC(=O)C2=C1SCCS2
• InChI: InChI=1S/C6H4O3S2/c7-5-3-4(6(8)9-5)11-2-1-10-3/h1-2H2
• InChIKey: MXSSHXZXAAXCOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,5H,7H-[1,4]dithiino[2,3-c]furan-5,7-dione
• IUPAC Traditional name: 2H,3H-[1,4]dithiino[2,3-c]furan-5,7-dione
• Synonyms: 2,3-Dihydro-1,4-dithiino[2,3-c]furan-5,7-dione; 2,3-二氢-1,4-二硫杂[2,3-c]呋喃-5,7-二酮

Database IDs

• CAS Number: 10489-75-5
• EC Number: 234-015-0
• MDL Number: MFCD00223990
• PubChem SID: 24871329; 162234525
• PubChem CID: 82669

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.63276035
• LogD (pH = 7.4): 0.63276035
• Log P: 0.63276035
• Molar Refractivity: 45.3298 cm^3
• Polarizability: 17.196507 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-115 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H4O3S2

DETAILS

Sigma Aldrich - 477079

Packaging
1, 5 g in glass bottle