2-tert-butyl-5-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-one

C14H16FNO3S — CID 11580240

IUPAC2-tert-butyl-5-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-one
SMILESCc1ccc(C2=CC(=O)N(C(C)(C)C)S2(=O)=O)c(F)c1
InChIInChI=1S/C14H16FNO3S/c1-9-5-6-10(11(15)7-9)12-8-13(17)16(14(2,3)4)20(12,18)19/h5-8H,1-4H3
InChIKeyPSVPOOHLEZPGIH-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.45
Rot. Bonds1

About 2-tert-butyl-5-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-one

2-tert-butyl-5-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-one (PubChem CID 11580240) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-tert-butyl-5-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-one
PubChem CID11580240
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name2-tert-butyl-5-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-one
SMILESCc1ccc(C2=CC(=O)N(C(C)(C)C)S2(=O)=O)c(F)c1
InChIInChI=1S/C14H16FNO3S/c1-9-5-6-10(11(15)7-9)12-8-13(17)16(14(2,3)4)20(12,18)19/h5-8H,1-4H3
InChIKeyPSVPOOHLEZPGIH-UHFFFAOYSA-N
XLogP2.45
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-one?
The IUPAC name of 2-tert-butyl-5-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-one (CID 11580240) is 2-tert-butyl-5-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-one.
What is the SMILES notation for 2-tert-butyl-5-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-one?
The canonical SMILES for 2-tert-butyl-5-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-one is Cc1ccc(C2=CC(=O)N(C(C)(C)C)S2(=O)=O)c(F)c1.
What is the InChIKey of 2-tert-butyl-5-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-one?
The InChIKey is PSVPOOHLEZPGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c1-9-5-6-10(11(15)7-9)12-8-13(17)16(14(2,3)4)20(12,18)19/h5-8H,1-4H3.
What are the key properties of 2-tert-butyl-5-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-one?
2-tert-butyl-5-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-one has a molecular weight of 297.35 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(2-fluoro-4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-one is sourced from PubChem (CID 11580240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).