Product Name

  • Name

    3,5-BIS(METHYLTHIO)ISOTHIAZOLE-4-CARBONITRILE

  • EINECS
  • CAS No. 4886-13-9
  • Density 1.41 g/cm3
  • Solubility
  • Melting Point 130-132 °C
  • Formula C6H6N2S3
  • Boiling Point 236.9 °C at 760 mmHg
  • Molecular Weight 202.325
  • Flash Point 97.1 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 4886-13-9 (3,5-BIS(METHYLTHIO)ISOTHIAZOLE-4-CARBONITRILE)
  • Hazard Symbols IrritantXi
  • Synonyms NSC 202664;TOSLAB 803524;TIMTEC-BB SBB000412;3,5-Bis(methylthio)isothiazole-4-carbonitrile;3,5-di(methylthio)isothiazole-4-carbonitrile;3,5-Bis(methylthio)-4-isothiazolecarbonitrile;
  • PSA 115.52000
  • LogP 2.45858

4-Isothiazolecarbonitrile,3,5-bis(methylthio)- Specification

The CAS register number of 4-Isothiazolecarbonitrile,3,5-bis(methylthio)- is 4886-13-9. It also can be called as 3,5-Bis(methylthio)-4-isothiazolecarbonitrile and the IUPAC name about this chemical is 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile. The molecular formula about this chemical is C6H6N2S3 and the molecular weight is 202.32. This chemical is irritant. It may cause inflammation to the skin or other mucous membranes.

Physical properties about 4-Isothiazolecarbonitrile,3,5-bis(methylthio)- are: (1)ACD/LogP: 1.72; (2)#H bond acceptors: 2; (3)#Freely Rotating Bonds: 2; (4)Polar Surface Area: 115.52 Å2; (5)Index of Refraction: 1.654; (6)Molar Refractivity: 52.53 cm3; (7)Molar Volume: 143.3 cm3; (8)Polarizability: 20.82x10-24cm3; (9)Surface Tension: 70.1 dyne/cm; (10)Density: 1.41 g/cm3; (11)Flash Point: 97.1 °C; (12)Enthalpy of Vaporization: 47.37 kJ/mol; (13)Boiling Point: 236.9 °C at 760 mmHg; (14)Vapour Pressure: 0.0461 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(SC)snc1SC
(2)InChI: InChI=1/C6H6N2S3/c1-9-5-4(3-7)6(10-2)11-8-5/h1-2H3
(3)InChIKey: BDBFZCOZJOTIFS-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C6H6N2S3/c1-9-5-4(3-7)6(10-2)11-8-5/h1-2H3
(5)Std. InChIKey: BDBFZCOZJOTIFS-UHFFFAOYSA-N

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