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

• ChemBase ID: 70072
• Molecular Formular: C14H12S
• Molecular Mass: 212.31008
• Monoisotopic Mass: 212.06597138
• SMILES: c12c(c3c(s1)c(ccc3)C)cccc2C
• Canonical SMILES: Cc1cccc2c1sc1c2cccc1C
• InChI: InChI=1S/C14H12S/c1-9-5-3-7-11-12-8-4-6-10(2)14(12)15-13(9)11/h3-8H,1-2H3
• InChIKey: MYAQZIAVOLKEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,10-dimethyl-8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene; 6,10-dimethyl-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
• IUPAC Traditional name: 6,10-dimethyl-8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene; 6,10-dimethyl-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
• Synonyms: 4,6-DMDBT; 4,6-Dimethyldibenzothiophene; 4,6-Dimethyldibenzothiophene; 4,6-二甲基二苯并噻吩

Database IDs

• CAS Number: 1207-12-1
• EC Number: 214-894-7
• MDL Number: MFCD00216264
• PubChem SID: 162035797; 24871616
• PubChem CID: 1268103

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9716964
• LogD (pH = 7.4): 4.9716964
• Log P: 4.9716964
• Molar Refractivity: 65.7148 cm^3
• Polarizability: 27.736542 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-157 °C(lit.); 153-157°C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C14H12S

DETAILS

Sigma Aldrich - 479411

Application
Used in petroleum desulfurization studies.1
Packaging
1 g in glass bottle
250 mg in glass bottle