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

• ChemBase ID: 139490
• Molecular Formular: C16H16S
• Molecular Mass: 240.36324
• Monoisotopic Mass: 240.09727151
• SMILES: CCc1cccc2c1sc1c2cccc1CC
• Canonical SMILES: CCc1cccc2c1sc1c2cccc1CC
• InChI: InChI=1S/C16H16S/c1-3-11-7-5-9-13-14-10-6-8-12(4-2)16(14)17-15(11)13/h5-10H,3-4H2,1-2H3
• InChIKey: UMQGGSYHJPHWFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,10-diethyl-8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• IUPAC Traditional name: 6,10-diethyl-8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• Synonyms: 4,6-Diethyldibenzothiophene; 4,6-二乙基二苯并噻吩

Database IDs

• CAS Number: 132034-91-4
• MDL Number: MFCD00961975
• PubChem SID: 24881729; 162233738
• PubChem CID: 641357

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.8608336
• LogD (pH = 7.4): 5.8608336
• Log P: 5.8608336
• Molar Refractivity: 74.9168 cm^3
• Polarizability: 31.425539 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 49-50 °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: 97%
• Empirical Formula (Hill Notation): C16H16S

DETAILS

Sigma Aldrich - 597996

Packaging
1 g in glass bottle