7,8-dimethyl-3,5-dihydro-1H-2,4-benzodithiepine

• ChemBase ID: 137626
• Molecular Formular: C11H14S2
• Molecular Mass: 210.35886
• Monoisotopic Mass: 210.05369245
• SMILES: Cc1cc2c(cc1C)CSCSC2
• Canonical SMILES: Cc1cc2CSCSCc2cc1C
• InChI: InChI=1S/C11H14S2/c1-8-3-10-5-12-7-13-6-11(10)4-9(8)2/h3-4H,5-7H2,1-2H3
• InChIKey: SMVKOIBFWKSJBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethyl-3,5-dihydro-1H-2,4-benzodithiepine
• IUPAC Traditional name: 7,8-dimethyl-3,5-dihydro-1H-2,4-benzodithiepine
• Synonyms: 1,5-Dihydro-7,8-dimethyl-2,4-benzodithiepin; 1,5-二氢-7,8-二甲基-2,4-苯并二噻英

Database IDs

• CAS Number: 36568-23-7
• MDL Number: MFCD00006932
• Beilstein Number: 1309902
• PubChem SID: 162231888
• PubChem CID: 119016

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.1122003
• Log P: 4.1122003
• Molar Refractivity: 64.3555 cm^3
• Polarizability: 24.804457 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1122003

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H14S2