3H,6H-[1,2]dithiolo[4,3-c][1,2]dithiole-3,6-dithione

• ChemBase ID: 138462
• Molecular Formular: C4S6
• Molecular Mass: 240.4328
• Monoisotopic Mass: 239.832426
• SMILES: c12c(c(=S)ss1)ssc2=S
• Canonical SMILES: S=c1ssc2c1ssc2=S
• InChI: InChI=1S/C4S6/c5-3-1-2(8-9-3)4(6)10-7-1
• InChIKey: OGDSQIGTRZOJCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H,6H-[1,2]dithiolo[4,3-c][1,2]dithiole-3,6-dithione
• IUPAC Traditional name: [1,2]dithiolo[4,3-c][1,2]dithiole-3,6-dithione
• Synonyms: [1,2]Dithiolo[4,3-c]-1,2-dithiole-3,6-dithione; [1,2]二硫并[4,3-c]-1,2-二硫杂环戊二烯-3,6-二硫酮

Database IDs

• CAS Number: 56423-74-6
• MDL Number: MFCD00134340
• PubChem SID: 162232718
• PubChem CID: 11651650

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5889084
• LogD (pH = 7.4): 3.5889084
• Log P: 3.5889084
• Molar Refractivity: 66.0128 cm^3
• Polarizability: 25.704813 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249-251 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C4S6