tetrahydro-[1,3]dithiolo[4,5-d][1,3]dithiole-2,5-dione

• ChemBase ID: 148376
• Molecular Formular: C4H2O2S4
• Molecular Mass: 210.31748
• Monoisotopic Mass: 209.8937633
• SMILES: C12C(SC(=O)S1)SC(=O)S2
• Canonical SMILES: O=C1SC2C(S1)SC(=O)S2
• InChI: InChI=1S/C4H2O2S4/c5-3-7-1-2(9-3)10-4(6)8-1/h1-2H
• InChIKey: OVPZDSITMULGJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrahydro-[1,3]dithiolo[4,5-d][1,3]dithiole-2,5-dione
• IUPAC Traditional name: dihydro-[1,3]dithiolo[4,5-d][1,3]dithiole-2,5-dione
• Synonyms: Thiapendione; 1,3,4,6-Tetrathiapentalene-2,5-dione; 1,3,4,6-四硫并环戊烯-2,5-二酮; 1,3,4,6-四硫并环戊二烯-2,5-二酮

Database IDs

• CAS Number: 64394-45-2
• MDL Number: MFCD00010403
• PubChem SID: 162242552; 24856816
• PubChem CID: 2322353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6635797
• LogD (pH = 7.4): 2.6635797
• Log P: 2.6635797
• Molar Refractivity: 47.767 cm^3
• Polarizability: 19.313377 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-42/43
• Safety Statements: 26-27-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H317-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C4O2S4

DETAILS

Sigma Aldrich - 278459

Packaging
1 g in glass bottle