3,7,9-trithiatricyclo[6.3.0.0^{2,6}]undeca-1(8),2(6),4,10-tetraene

• ChemBase ID: 16019
• Molecular Formular: C8H4S3
• Molecular Mass: 196.31236
• Monoisotopic Mass: 195.94751313
• SMILES: c12c(c3c(s1)ccs3)ccs2
• Canonical SMILES: c1cc2c(s1)c1c(s2)scc1
• InChI: InChI=1S/C8H4S3/c1-3-10-8-5(1)7-6(11-8)2-4-9-7/h1-4H
• InChIKey: HKNRNTYTYUWGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7,9-trithiatricyclo[6.3.0.0^{2,6}]undeca-1(8),2(6),4,10-tetraene
• IUPAC Traditional name: 3,7,9-trithiatricyclo[6.3.0.0^{2,6}]undeca-1(8),2(6),4,10-tetraene
• Synonyms: Dithieno[2,3-b:2',3'-d]thiophene

Database IDs

• CAS Number: 3593-75-7
• MDL Number: MFCD06656577
• PubChem SID: 160979326
• PubChem CID: 13708387

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9671469
• LogD (pH = 7.4): 3.9671469
• Log P: 3.9671469
• Molar Refractivity: 48.5526 cm^3
• Polarizability: 20.67804 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%