Product Name

  • Name

    ETHYL 3-AMINO-4-CYANO-5-(METHYLTHIO)THIOPHENE-2-CARBOXYLATE

  • EINECS
  • CAS No. 116170-90-2
  • Article Data14
  • CAS DataBase
  • Density 1.37 g/cm3
  • Solubility
  • Melting Point
  • Formula C9H10N2O2S2
  • Boiling Point 447.3 °C at 760 mmHg
  • Molecular Weight 242.323
  • Flash Point 224.3 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 116170-90-2 (ETHYL 3-AMINO-4-CYANO-5-(METHYLTHIO)THIOPHENE-2-CARBOXYLATE)
  • Hazard Symbols
  • Synonyms 3-Amino-2-carboethoxy-4-cyano-5-(methylthio)thiophene;Ethyl 3-amino-4-cyano-5-(methylthio)thiophene-2-carboxylate;Ethyl3-amino-4-cyano-5-methylsulfanylthiophene-2-carboxylate;
  • PSA 129.65000
  • LogP 2.68178

2-Thiophenecarboxylicacid, 3-amino-4-cyano-5-(methylthio)-, ethyl ester Specification

The 2-Thiophenecarboxylicacid, 3-amino-4-cyano-5-(methylthio)-, ethyl ester, with its CAS registry number 116170-90-2, has the systematic name of ethyl 3-amino-4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate. With the molecular foumula of C9H10N2O2S2, its formula weight is 190.2.

The characteristics of 2-Thiophenecarboxylicacid, 3-amino-4-cyano-5-(methylthio)-, ethyl ester are as follows: (1)ACD/LogP: 3.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.62; (4)ACD/LogD (pH 7.4): 3.62; (5)ACD/BCF (pH 5.5): 329.8; (6)ACD/BCF (pH 7.4): 329.8; (7)ACD/KOC (pH 5.5): 2208.87; (8)ACD/KOC (pH 7.4): 2208.87; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 106.87 Å2; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 61.46 cm3; (15)Molar Volume: 175.9 cm3; (16)Polarizability: 24.36×10-24cm3; (17)Surface Tension: 65.4 dyne/cm; (18)Density: 1.37 g/cm3; (19)Flash Point: 224.3 °C; (20)Enthalpy of Vaporization: 70.56 kJ/mol; (21)Boiling Point: 447.3 °C at 760 mmHg; (22)Vapour Pressure: 3.41E-08 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:N#Cc1c(N)c(sc1SC)C(=O)OCC
(2)InChI:InChI=1/C9H10N2O2S2/c1-3-13-8(12)7-6(11)5(4-10)9(14-2)15-7/h3,11H2,1-2H3 
(3)InChIKey:BMYKQPLSSCCDQS-UHFFFAOYAL
(4)Std. InChI:InChI=1S/C9H10N2O2S2/c1-3-13-8(12)7-6(11)5(4-10)9(14-2)15-7/h3,11H2,1-2H3
(5)Std. InChIKey:BMYKQPLSSCCDQS-UHFFFAOYSA-N

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