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6-Methyl-4-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

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  • Name 6-Methyl-4-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
  • EINECS601-694-3
  • CAS No. 120279-88-1
  • Density1.543 g/cm3
  • PSA139.15000
  • LogP3.24360
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC8H9NO3S3
  • Boiling Point520.645 °C at 760 mmHg
  • Molecular Weight263.36
  • Flash Point268.677 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 120279-88-1 (6-Methyl-4-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide)
  • Hazard SymbolsN/A
  • SynonymsN/A

6-Methyl-4-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide Specification

The 6-Methyl-4-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide, with the CAS registry number 120279-88-1, has the systematic name of 6-methyl-4-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide. It belongs to the product category of intermidiate of Dorzolamide. And the molecular formula of this chemical is C8H9NO3S3.

The physical properties of 6-Methyl-4-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide are as following: (1)ACD/LogP: 0.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 4; (7)ACD/KOC (pH 5.5): 97; (8)ACD/KOC (pH 7.4): 96; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 139.15 Å2; (13)Index of Refraction: 1.646; (14)Molar Refractivity: 61.909 cm3; (15)Molar Volume: 170.657 cm3; (16)Polarizability: 24.543×10-24cm3; (17)Surface Tension: 62.914 dyne/cm; (18)Density: 1.543 g/cm3; (19)Flash Point: 268.677 °C; (20)Enthalpy of Vaporization: 79.368 kJ/mol; (21)Boiling Point: 520.645 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C. 

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1sc2SC(CC(=O)c2c1)C)N
(2)InChI: InChI=1/C8H9NO3S3/c1-4-2-6(10)5-3-7(15(9,11)12)14-8(5)13-4/h3-4H,2H2,1H3,(H2,9,11,12)
(3)InChIKey: QMNAQPMXDMLOLD-UHFFFAOYAU

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