3-Pyridinecarboxylicacid, 6-[2-(3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl]- (118292-41-4)

The 6-[2-(3,4-Dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl]-3-pyridine carboxylic acid ,its cas register number is 118292-41-4.It also can be called as  3-Pyridinecarboxylic acid, 6-((3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl)- and the IUPAC name about this chemicals is 6-[2-(4,4-Dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid .It is a metabolite of the synthetic retinoid AGN 190168.

Following are the chemical properties about 6-[2-(3,4-Dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl]-3-pyridine carboxylic acid : (1)#H bond acceptors: 3 ; (2)#H bond donors: 1 ; (3)#Freely Rotating Bonds: 2 ; (4)Polar Surface Area: 64.49 Å ; (5)Index of Refraction: 1.67 ; (6)Molar Refractivity: 91.92 cm³ ; (7)Molar Volume: 245.8 cm³ ; (8)Surface Tension: 68.3 dyne/cm; (9)Enthalpy of Vaporization: 84.44 kJ/mol ; (10)Vapour Pressure: 5.87E-12 mmHg at 25°C .

This chemicals can be described computed from structure:
(1)Canonical SMILES: CC1(CCSC2=C1C=C(C=C2)C#CC3=NC=C(C=C3)C(=O)O)C
(2)InChI: InChI=1S/C19H17NO2S/c1-19(2)9-10-23-17-8-4-13(11-16(17)19)3-6-15-7-5-14(12-20-15)18(21)22/h4-5,7-8,11-12H,9-10H2,1-2H3,(H,21,22)
(3)InChIKey: IQIBKLWBVJPOQO-UHFFFAOYSA-N