5-tert-butyl-2-cyclohexyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol

C18H24F3NO3S — CID 166438175

IUPAC5-tert-butyl-2-cyclohexyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
SMILESCC(C)(C)c1ccc2c(c1)C(O)(C(F)(F)F)N(C1CCCCC1)S2(=O)=O
InChIInChI=1S/C18H24F3NO3S/c1-16(2,3)12-9-10-15-14(11-12)17(23,18(19,20)21)22(26(15,24)25)13-7-5-4-6-8-13/h9-11,13,23H,4-8H2,1-3H3
InChIKeyWPHHYOLJJNWRMY-UHFFFAOYSA-N
MW391.46 g/mol
LogP4.03
Rot. Bonds1

About 5-tert-butyl-2-cyclohexyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol

5-tert-butyl-2-cyclohexyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol (PubChem CID 166438175) has the molecular formula C18H24F3NO3S and a molecular weight of 391.46 g/mol. Its IUPAC name is 5-tert-butyl-2-cyclohexyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol.

Molecular Properties

Compound Name5-tert-butyl-2-cyclohexyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
PubChem CID166438175
Molecular FormulaC18H24F3NO3S
Molecular Weight391.46 g/mol
Exact Mass391.14
IUPAC Name5-tert-butyl-2-cyclohexyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
SMILESCC(C)(C)c1ccc2c(c1)C(O)(C(F)(F)F)N(C1CCCCC1)S2(=O)=O
InChIInChI=1S/C18H24F3NO3S/c1-16(2,3)12-9-10-15-14(11-12)17(23,18(19,20)21)22(26(15,24)25)13-7-5-4-6-8-13/h9-11,13,23H,4-8H2,1-3H3
InChIKeyWPHHYOLJJNWRMY-UHFFFAOYSA-N
XLogP4.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-tert-butyl-2-cyclohexyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol with MolForge

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Related Compounds

2-Benzyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
CID 166437612
5-Tert-butyl-2-[(3-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
CID 166437961
5-Tert-butyl-2-[(2-methylphenyl)methyl]-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
CID 166438174
2-Butyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
CID 166438176
2-Benzyl-1,1-dioxo-5-phenyl-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
CID 166438285
2-Benzyl-1,1-dioxo-3,5-bis(trifluoromethyl)-1,2-benzothiazol-3-ol
CID 166438286
2-[4-[8-[2-(Trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-yl]phenyl]propan-2-ol
CID 123328529
6-Fluoro-2,7-dimethyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
CID 164524316
3-(Difluoromethyl)-6-fluoro-2,7-dimethyl-1,1-dioxo-1,2-benzothiazol-3-ol
CID 175746208
6-Fluoro-2,7-dimethyl-1,1-dioxo-3-(1,1,2,2,2-pentafluoroethyl)-1,2-benzothiazol-3-ol
CID 175746214
1-[2-(4-Methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol
CID 134839439
(1R)-1-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol
CID 134947656

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-cyclohexyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
The IUPAC name of 5-tert-butyl-2-cyclohexyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol (CID 166438175) is 5-tert-butyl-2-cyclohexyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol.
What is the SMILES notation for 5-tert-butyl-2-cyclohexyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
The canonical SMILES for 5-tert-butyl-2-cyclohexyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol is CC(C)(C)c1ccc2c(c1)C(O)(C(F)(F)F)N(C1CCCCC1)S2(=O)=O.
What is the InChIKey of 5-tert-butyl-2-cyclohexyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
The InChIKey is WPHHYOLJJNWRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO3S/c1-16(2,3)12-9-10-15-14(11-12)17(23,18(19,20)21)22(26(15,24)25)13-7-5-4-6-8-13/h9-11,13,23H,4-8H2,1-3H3.
What are the key properties of 5-tert-butyl-2-cyclohexyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
5-tert-butyl-2-cyclohexyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol has a molecular weight of 391.46 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-cyclohexyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol is sourced from PubChem (CID 166438175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).