3-(tert-butylsulfonylmethyl)-5-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole

C13H14ClFN2O3S — CID 2742738

IUPAC3-(tert-butylsulfonylmethyl)-5-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole
SMILESCC(C)(C)S(=O)(=O)Cc1noc(-c2ccc(F)cc2Cl)n1
InChIInChI=1S/C13H14ClFN2O3S/c1-13(2,3)21(18,19)7-11-16-12(20-17-11)9-5-4-8(15)6-10(9)14/h4-6H,7H2,1-3H3
InChIKeyLHIVJRPMWUUVGI-UHFFFAOYSA-N
MW332.78 g/mol
LogP3.24
Rot. Bonds3

About 3-(tert-butylsulfonylmethyl)-5-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole

3-(tert-butylsulfonylmethyl)-5-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 2742738) has the molecular formula C13H14ClFN2O3S and a molecular weight of 332.78 g/mol. Its IUPAC name is 3-(tert-butylsulfonylmethyl)-5-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(tert-butylsulfonylmethyl)-5-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID2742738
Molecular FormulaC13H14ClFN2O3S
Molecular Weight332.78 g/mol
Exact Mass332.04
IUPAC Name3-(tert-butylsulfonylmethyl)-5-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole
SMILESCC(C)(C)S(=O)(=O)Cc1noc(-c2ccc(F)cc2Cl)n1
InChIInChI=1S/C13H14ClFN2O3S/c1-13(2,3)21(18,19)7-11-16-12(20-17-11)9-5-4-8(15)6-10(9)14/h4-6H,7H2,1-3H3
InChIKeyLHIVJRPMWUUVGI-UHFFFAOYSA-N
XLogP3.24
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfonylmethyl)-5-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(tert-butylsulfonylmethyl)-5-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole (CID 2742738) is 3-(tert-butylsulfonylmethyl)-5-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(tert-butylsulfonylmethyl)-5-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(tert-butylsulfonylmethyl)-5-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole is CC(C)(C)S(=O)(=O)Cc1noc(-c2ccc(F)cc2Cl)n1.
What is the InChIKey of 3-(tert-butylsulfonylmethyl)-5-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is LHIVJRPMWUUVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O3S/c1-13(2,3)21(18,19)7-11-16-12(20-17-11)9-5-4-8(15)6-10(9)14/h4-6H,7H2,1-3H3.
What are the key properties of 3-(tert-butylsulfonylmethyl)-5-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole?
3-(tert-butylsulfonylmethyl)-5-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 332.78 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfonylmethyl)-5-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 2742738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).