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

C16H22F3NO3S — CID 166438176

IUPAC2-butyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
SMILESCCCCN1C(O)(C(F)(F)F)c2cc(C(C)(C)C)ccc2S1(=O)=O
InChIInChI=1S/C16H22F3NO3S/c1-5-6-9-20-15(21,16(17,18)19)12-10-11(14(2,3)4)7-8-13(12)24(20,22)23/h7-8,10,21H,5-6,9H2,1-4H3
InChIKeySKKRJCXPMRPTPM-UHFFFAOYSA-N
MW365.42 g/mol
LogP3.50
Rot. Bonds3

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

2-butyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol (PubChem CID 166438176) has the molecular formula C16H22F3NO3S and a molecular weight of 365.42 g/mol. Its IUPAC name is 2-butyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol.

Molecular Properties

Compound Name2-butyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
PubChem CID166438176
Molecular FormulaC16H22F3NO3S
Molecular Weight365.42 g/mol
Exact Mass365.13
IUPAC Name2-butyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
SMILESCCCCN1C(O)(C(F)(F)F)c2cc(C(C)(C)C)ccc2S1(=O)=O
InChIInChI=1S/C16H22F3NO3S/c1-5-6-9-20-15(21,16(17,18)19)12-10-11(14(2,3)4)7-8-13(12)24(20,22)23/h7-8,10,21H,5-6,9H2,1-4H3
InChIKeySKKRJCXPMRPTPM-UHFFFAOYSA-N
XLogP3.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
The IUPAC name of 2-butyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol (CID 166438176) is 2-butyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol.
What is the SMILES notation for 2-butyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
The canonical SMILES for 2-butyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol is CCCCN1C(O)(C(F)(F)F)c2cc(C(C)(C)C)ccc2S1(=O)=O.
What is the InChIKey of 2-butyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
The InChIKey is SKKRJCXPMRPTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO3S/c1-5-6-9-20-15(21,16(17,18)19)12-10-11(14(2,3)4)7-8-13(12)24(20,22)23/h7-8,10,21H,5-6,9H2,1-4H3.
What are the key properties of 2-butyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
2-butyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol has a molecular weight of 365.42 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-tert-butyl-1,1-dioxo-3-(trifluoromethyl)-1,2-benzothiazol-3-ol is sourced from PubChem (CID 166438176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).