2H,5H,6H-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione

• ChemBase ID: 149243
• Molecular Formular: C5H4S5
• Molecular Mass: 224.41026
• Monoisotopic Mass: 223.89165513
• SMILES: C1CSc2c(sc(=S)s2)S1
• Canonical SMILES: S=c1sc2c(s1)SCCS2
• InChI: InChI=1S/C5H4S5/c6-5-9-3-4(10-5)8-2-1-7-3/h1-2H2
• InChIKey: LFPIFRGVCYRUEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,5H,6H-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
• IUPAC Traditional name: 5H,6H-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
• Synonyms: 4,5-Ethylenedithio-1,3-dithiol-2-thione; 4,5-亚乙基二硫代-1,3-二硫醇-2-硫酮

Database IDs

• CAS Number: 59089-89-3
• MDL Number: MFCD00137882
• PubChem SID: 162243411; 24877964
• PubChem CID: 360963

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8871546
• LogD (pH = 7.4): 3.8871546
• Log P: 3.8871546
• Molar Refractivity: 79.8729 cm^3
• Polarizability: 24.060513 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-126 °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): C5H4S5

DETAILS

Sigma Aldrich - 533459

Packaging
5 g in glass bottle