2(3H)-Benzothiazolone,6-methoxy-4-methyl- (80689-16-3)

The 6-Methoxy-4-methyl-2(3H)-benzothiazolone, with CAS registry number 80689-16-3, belongs to the following product categories: Benzothiazole. It has the systematic name of 6-methoxy-4-methyl-1,3-benzothiazol-2(3H)-one. And its IUPAC name is 6-methoxy-4-methyl-3H-1,3-benzothiazol-2-one.

Physical properties about this chemical are: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.14; (4)ACD/LogD (pH 7.4): 2.13; (5)ACD/BCF (pH 5.5): 24.71; (6)ACD/BCF (pH 7.4): 24.66; (7)ACD/KOC (pH 5.5): 345.67; (8)ACD/KOC (pH 7.4): 344.96; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 54.84 Å²; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 52.34 cm³; (15)Molar Volume: 150.8 cm³; (16)Polarizability: 20.75×10^-24cm³; (17)Surface Tension: 47.1 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2Sc1cc(OC)cc(c1N2)C
(2)InChI: InChI=1/C9H9NO2S/c1-5-3-6(12-2)4-7-8(5)10-9(11)13-7/h3-4H,1-2H3,(H,10,11)
(3)InChIKey: SOZONSXBIDNNRB-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C9H9NO2S/c1-5-3-6(12-2)4-7-8(5)10-9(11)13-7/h3-4H,1-2H3,(H,10,11)
(5)Std. InChIKey: SOZONSXBIDNNRB-UHFFFAOYSA-N

The toxicity data is as follows: