| InChI: | InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2 |
| Specification: |
This chemical is called Butoconazole, and it can also be named as FEMSTAT. With the CAS number of 64872-76-0, its IUPAC name is 1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbutyl]imidazole. Usually, the molecular formula of this chemical is C19H17Cl3N2S, and its molecular weight is 411.77. Moreover, the classification code of this chemical is Antifungal Agent.
Other characteristics of the Butoconazole can be summarised as followings: (1)ACD/LogP: 6.88; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.63; (4)ACD/LogD (pH 7.4): 6.79; (5)ACD/BCF (pH 5.5): 5574.23; (6)ACD/BCF (pH 7.4): 81083.8; (7)ACD/KOC (pH 5.5): 7375.38; (8)ACD/KOC (pH 7.4): 107283.71; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 43.12 Å2; (13)Index of Refraction: 1.633; (14)Molar Refractivity: 111.08 cm3; (15)Molar Volume: 310.8 cm3; (16)Polarizability: 44.03×10-24cm3; (17)Surface Tension: 46.9 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 296.7 °C; (20)Enthalpy of Vaporization: 81.95 kJ/mol; (21)Boiling Point: 566.9 °C at 760 mmHg; (22)Vapour Pressure: 2.76E-12 mmHg at 25°C.
Uses of this chemical: The Butoconazole is used on vulvovaginal fungal infection caused by candida. Before you use this chemical, please use KOH Smear or Bacterial culture to diagnose. In addition, this chemical can be used together with oral contraceptives and antibiotics. This chemical is effective on pregnant women and non-pregnant women, but you can use it after you have been pregnant for three months.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1)CCC(Sc2c(Cl)cccc2Cl)Cn3ccnc3
(2)InChI: InChI=1/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2
(3)InChIKey: SWLMUYACZKCSHZ-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2
(5)Std. InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N
|
