6-methyl-8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

• ChemBase ID: 146332
• Molecular Formular: C13H10S
• Molecular Mass: 198.2835
• Monoisotopic Mass: 198.05032132
• SMILES: Cc1cccc2c1sc1c2cccc1
• Canonical SMILES: Cc1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C13H10S/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11/h2-8H,1H3
• InChIKey: NICUQYHIOMMFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• IUPAC Traditional name: 6-methyl-8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• Synonyms: 4-Methyldibenzothiophene; 4-甲基二苯并噻吩

Database IDs

• CAS Number: 7372-88-5
• MDL Number: MFCD00216258
• PubChem SID: 24873091; 162240530
• PubChem CID: 30364

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.458275
• LogD (pH = 7.4): 4.458275
• Log P: 4.458275
• Molar Refractivity: 60.6736 cm^3
• Polarizability: 25.97798 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-68 °C(lit.)
• Boiling Point: 298 °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: 96%
• Empirical Formula (Hill Notation): C13H10S

DETAILS

Sigma Aldrich - 496901

Packaging
5 g in glass bottle