3-tert-butyl-5-(4-fluorophenyl)-1,2-thiazole 1,1-dioxide

C13H14FNO2S — CID 21048552

IUPAC3-tert-butyl-5-(4-fluorophenyl)-1,2-thiazole 1,1-dioxide
SMILESCC(C)(C)C1=NS(=O)(=O)C(c2ccc(F)cc2)=C1
InChIInChI=1S/C13H14FNO2S/c1-13(2,3)12-8-11(18(16,17)15-12)9-4-6-10(14)7-5-9/h4-8H,1-3H3
InChIKeyDJOIFQSOCJWACK-UHFFFAOYSA-N
MW267.32 g/mol
LogP3.00
Rot. Bonds1

About 3-tert-butyl-5-(4-fluorophenyl)-1,2-thiazole 1,1-dioxide

3-tert-butyl-5-(4-fluorophenyl)-1,2-thiazole 1,1-dioxide (PubChem CID 21048552) has the molecular formula C13H14FNO2S and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-tert-butyl-5-(4-fluorophenyl)-1,2-thiazole 1,1-dioxide.

Molecular Properties

Compound Name3-tert-butyl-5-(4-fluorophenyl)-1,2-thiazole 1,1-dioxide
PubChem CID21048552
Molecular FormulaC13H14FNO2S
Molecular Weight267.32 g/mol
Exact Mass267.07
IUPAC Name3-tert-butyl-5-(4-fluorophenyl)-1,2-thiazole 1,1-dioxide
SMILESCC(C)(C)C1=NS(=O)(=O)C(c2ccc(F)cc2)=C1
InChIInChI=1S/C13H14FNO2S/c1-13(2,3)12-8-11(18(16,17)15-12)9-4-6-10(14)7-5-9/h4-8H,1-3H3
InChIKeyDJOIFQSOCJWACK-UHFFFAOYSA-N
XLogP3.00
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(NE,R)-N-[1-(2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 87126802
(NE)-N-[(4-fluorophenyl)methylidene]-2-methylpropane-2-sulfonamide
CID 135035056
3-Phenyl-4,5-dihydro-1,2-thiazole 1,1-dioxide
CID 49817463
(NE,R)-2-methyl-N-(2,2,2-trifluoro-1-phenylethylidene)propane-2-sulfinamide
CID 11637674
N-(4-ethyl-4-fluorocyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide
CID 24824025
3-(4-Fluorophenyl)-4,5-dihydro-1,2-thiazole 1,1-dioxide
CID 44222549
(NE,S)-2-methyl-N-(2,2,2-trifluoro-1-phenylethylidene)propane-2-sulfinamide
CID 60150007
N-(4-fluoro-4-methylcyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide
CID 101839607
(NZ)-N-(4-fluoro-2,4-dimethylcyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide
CID 134997501
(NZ)-N-(4-fluoro-3,4-dimethylcyclohexa-2,5-dien-1-ylidene)-4-methylbenzenesulfonamide
CID 134997590
(NE,R)-2-methyl-N-(1,1,1-trifluoro-4-phenylbutan-2-ylidene)propane-2-sulfinamide
CID 135077946
(NE,R)-N-[1-(4-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 135083708

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(4-fluorophenyl)-1,2-thiazole 1,1-dioxide?
The IUPAC name of 3-tert-butyl-5-(4-fluorophenyl)-1,2-thiazole 1,1-dioxide (CID 21048552) is 3-tert-butyl-5-(4-fluorophenyl)-1,2-thiazole 1,1-dioxide.
What is the SMILES notation for 3-tert-butyl-5-(4-fluorophenyl)-1,2-thiazole 1,1-dioxide?
The canonical SMILES for 3-tert-butyl-5-(4-fluorophenyl)-1,2-thiazole 1,1-dioxide is CC(C)(C)C1=NS(=O)(=O)C(c2ccc(F)cc2)=C1.
What is the InChIKey of 3-tert-butyl-5-(4-fluorophenyl)-1,2-thiazole 1,1-dioxide?
The InChIKey is DJOIFQSOCJWACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2S/c1-13(2,3)12-8-11(18(16,17)15-12)9-4-6-10(14)7-5-9/h4-8H,1-3H3.
What are the key properties of 3-tert-butyl-5-(4-fluorophenyl)-1,2-thiazole 1,1-dioxide?
3-tert-butyl-5-(4-fluorophenyl)-1,2-thiazole 1,1-dioxide has a molecular weight of 267.32 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(4-fluorophenyl)-1,2-thiazole 1,1-dioxide is sourced from PubChem (CID 21048552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).