2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-ol

C11H14FNO3S — CID 16656137

IUPAC2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-ol
SMILESCC(C)(C)N1C(O)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C11H14FNO3S/c1-11(2,3)13-10(14)8-6-7(12)4-5-9(8)17(13,15)16/h4-6,10,14H,1-3H3
InChIKeyLFEPGDUITHWZRA-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.62
Rot. Bonds

About 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-ol

2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-ol (PubChem CID 16656137) has the molecular formula C11H14FNO3S and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-ol.

Molecular Properties

Compound Name2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-ol
PubChem CID16656137
Molecular FormulaC11H14FNO3S
Molecular Weight259.30 g/mol
Exact Mass259.07
IUPAC Name2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-ol
SMILESCC(C)(C)N1C(O)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C11H14FNO3S/c1-11(2,3)13-10(14)8-6-7(12)4-5-9(8)17(13,15)16/h4-6,10,14H,1-3H3
InChIKeyLFEPGDUITHWZRA-UHFFFAOYSA-N
XLogP1.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(RS)-2-(4-Fluoro-phenyl)-1-(4-hydroxymethyl-benzenesulfonyl)-pyrrolidine
CID 21706778
5-fluoro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-ol
CID 59613872
[4-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylphenyl]methanol
CID 69694004
[2-[2-(4-Fluorophenyl)pyrrolidin-1-yl]sulfonylphenyl]methanol
CID 141027162
(2-Fluoro-4-pyrrolidin-1-ylsulfonylphenyl)methanol
CID 146346188
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
2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-3-ol
CID 13938138
[3-[(3S)-2-methyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]phenyl]methanol
CID 101486638
1,1-Dioxo-2-(2-phenylethyl)-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
CID 10882832
2-Tert-butyl-3-ethyl-5-fluoro-1,1-dioxo-1,2-benzothiazol-3-ol
CID 16655969

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-ol?
The IUPAC name of 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-ol (CID 16656137) is 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-ol.
What is the SMILES notation for 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-ol?
The canonical SMILES for 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-ol is CC(C)(C)N1C(O)c2cc(F)ccc2S1(=O)=O.
What is the InChIKey of 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-ol?
The InChIKey is LFEPGDUITHWZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3S/c1-11(2,3)13-10(14)8-6-7(12)4-5-9(8)17(13,15)16/h4-6,10,14H,1-3H3.
What are the key properties of 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-ol?
2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-ol has a molecular weight of 259.30 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-ol is sourced from PubChem (CID 16656137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).