5,7,9-trithiatricyclo[6.3.0.0^{2,6}]undeca-1(8),2(6),3,10-tetraene

• ChemBase ID: 16018
• Molecular Formular: C8H4S3
• Molecular Mass: 196.31236
• Monoisotopic Mass: 195.94751313
• SMILES: c12c3c(sc1scc2)scc3
• Canonical SMILES: c1cc2c(s1)sc1c2ccs1
• InChI: InChI=1S/C8H4S3/c1-3-9-7-5(1)6-2-4-10-8(6)11-7/h1-4H
• InChIKey: IAOQICOCWPKKMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7,9-trithiatricyclo[6.3.0.0^{2,6}]undeca-1(8),2(6),3,10-tetraene
• IUPAC Traditional name: 5,7,9-trithiatricyclo[6.3.0.0^{2,6}]undeca-1(8),2(6),3,10-tetraene
• Synonyms: Dithieno[2,3-b:3',2'-d]thiophene

Database IDs

• CAS Number: 236-63-5
• MDL Number: MFCD06656576
• PubChem SID: 160979325
• PubChem CID: 136049

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2163444
• LogD (pH = 7.4): 4.2163444
• Log P: 4.2163444
• Molar Refractivity: 47.693 cm^3
• Polarizability: 20.012707 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%