2-Cyano-3-thioenylcarboxylic acid (71154-34-2)

The 2-Cyano-3-thioenylcarboxylic acid with the CAS number 71154-34-2 is also called 3-thiophenecarboxylic acid, 2-cyano-. The systematic name is 2-cyanothiophene-3-carboxylic acid. Its molecular formula is C₆H₃NO₂S. The product category is Carboxylicacid.

The properties of the 2-Cyano-3-thioenylcarboxylic acid are: (1)ACD/LogP: 0.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.94; (4)ACD/LogD (pH 7.4): -2.49; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 78.33 Å²; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 35.73 cm³; (15)Molar Volume: 100.9 cm³; (16)Polarizability: 14.16×10^-24cm³; (17)Surface Tension: 76.2 dyne/cm; (18)Enthalpy of Vaporization: 64.5 kJ/mol; (19)Vapour Pressure: 5.69×10^-6 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1sccc1C(=O)O
(2)InChI: InChI=1/C6H3NO2S/c7-3-5-4(6(8)9)1-2-10-5/h1-2H,(H,8,9)
(3)InChIKey: KINIFPQVNPZWGY-UHFFFAOYAM