3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

• ChemBase ID: 142753
• Molecular Formular: C8H4S3
• Molecular Mass: 196.31236
• Monoisotopic Mass: 195.94751313
• SMILES: c1csc2c1sc1c2scc1
• Canonical SMILES: c1cc2c(s1)c1c(s2)ccs1
• InChI: InChI=1S/C8H4S3/c1-3-9-7-5(1)11-6-2-4-10-8(6)7/h1-4H
• InChIKey: VGWBXRXNERKBSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7,11-trithiatricyclo[6.3.0.0^2,^6]undeca-1(8),2(6),4,9-tetraene
• IUPAC Traditional name: 3,7,11-trithiatricyclo[6.3.0.0^2,^6]undeca-1(8),2(6),4,9-tetraene
• Synonyms: Dithieno[3,2-b:2′,3′-d]thiophene; 二噻吩[3,2-b:2′,3′-d]噻吩

Database IDs

• CAS Number: 3593-75-7
• MDL Number: MFCD00506977
• PubChem SID: 162236979
• PubChem CID: 137985

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7179496
• LogD (pH = 7.4): 3.7179496
• Log P: 3.7179496
• Molar Refractivity: 49.4122 cm^3
• Polarizability: 21.35748 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-70 °C
• Flash Point: 119 °C; 246.2 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 97% (HPLC)
• Empirical Formula (Hill Notation): C8H4S3
• Classification: Rare Derivatives of Natural Compounds

DETAILS

Sigma Aldrich - 710172

Packaging
500 mg in glass bottle