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

C12H16FNO3S — CID 16656138

IUPAC2-tert-butyl-5-fluoro-3-methyl-1,1-dioxo-1,2-benzothiazol-3-ol
SMILESCC(C)(C)N1C(C)(O)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C12H16FNO3S/c1-11(2,3)14-12(4,15)9-7-8(13)5-6-10(9)18(14,16)17/h5-7,15H,1-4H3
InChIKeyXPVHXMFWDPLQKS-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.79
Rot. Bonds

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

2-tert-butyl-5-fluoro-3-methyl-1,1-dioxo-1,2-benzothiazol-3-ol (PubChem CID 16656138) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-tert-butyl-5-fluoro-3-methyl-1,1-dioxo-1,2-benzothiazol-3-ol.

Molecular Properties

Compound Name2-tert-butyl-5-fluoro-3-methyl-1,1-dioxo-1,2-benzothiazol-3-ol
PubChem CID16656138
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name2-tert-butyl-5-fluoro-3-methyl-1,1-dioxo-1,2-benzothiazol-3-ol
SMILESCC(C)(C)N1C(C)(O)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C12H16FNO3S/c1-11(2,3)14-12(4,15)9-7-8(13)5-6-10(9)18(14,16)17/h5-7,15H,1-4H3
InChIKeyXPVHXMFWDPLQKS-UHFFFAOYSA-N
XLogP1.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-fluoro-3-methyl-1,1-dioxo-1,2-benzothiazol-3-ol?
The IUPAC name of 2-tert-butyl-5-fluoro-3-methyl-1,1-dioxo-1,2-benzothiazol-3-ol (CID 16656138) is 2-tert-butyl-5-fluoro-3-methyl-1,1-dioxo-1,2-benzothiazol-3-ol.
What is the SMILES notation for 2-tert-butyl-5-fluoro-3-methyl-1,1-dioxo-1,2-benzothiazol-3-ol?
The canonical SMILES for 2-tert-butyl-5-fluoro-3-methyl-1,1-dioxo-1,2-benzothiazol-3-ol is CC(C)(C)N1C(C)(O)c2cc(F)ccc2S1(=O)=O.
What is the InChIKey of 2-tert-butyl-5-fluoro-3-methyl-1,1-dioxo-1,2-benzothiazol-3-ol?
The InChIKey is XPVHXMFWDPLQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-11(2,3)14-12(4,15)9-7-8(13)5-6-10(9)18(14,16)17/h5-7,15H,1-4H3.
What are the key properties of 2-tert-butyl-5-fluoro-3-methyl-1,1-dioxo-1,2-benzothiazol-3-ol?
2-tert-butyl-5-fluoro-3-methyl-1,1-dioxo-1,2-benzothiazol-3-ol has a molecular weight of 273.33 g/mol, XLogP of 1.79, 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-3-methyl-1,1-dioxo-1,2-benzothiazol-3-ol is sourced from PubChem (CID 16656138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).