1-(5-tert-butyl-1,2-oxazol-3-yl)-3-ethylsulfonyl-3-methylbutan-2-one

C14H23NO4S — CID 58287575

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-ethylsulfonyl-3-methylbutan-2-one
SMILESCCS(=O)(=O)C(C)(C)C(=O)Cc1cc(C(C)(C)C)on1
InChIInChI=1S/C14H23NO4S/c1-7-20(17,18)14(5,6)11(16)8-10-9-12(19-15-10)13(2,3)4/h9H,7-8H2,1-6H3
InChIKeyYUXACXHVCNNFEX-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.30
Rot. Bonds5

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-ethylsulfonyl-3-methylbutan-2-one

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-ethylsulfonyl-3-methylbutan-2-one (PubChem CID 58287575) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-ethylsulfonyl-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-ethylsulfonyl-3-methylbutan-2-one
PubChem CID58287575
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-ethylsulfonyl-3-methylbutan-2-one
SMILESCCS(=O)(=O)C(C)(C)C(=O)Cc1cc(C(C)(C)C)on1
InChIInChI=1S/C14H23NO4S/c1-7-20(17,18)14(5,6)11(16)8-10-9-12(19-15-10)13(2,3)4/h9H,7-8H2,1-6H3
InChIKeyYUXACXHVCNNFEX-UHFFFAOYSA-N
XLogP2.30
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-ethylsulfonyl-3-methylbutan-2-one?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-ethylsulfonyl-3-methylbutan-2-one (CID 58287575) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-ethylsulfonyl-3-methylbutan-2-one.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-ethylsulfonyl-3-methylbutan-2-one?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-ethylsulfonyl-3-methylbutan-2-one is CCS(=O)(=O)C(C)(C)C(=O)Cc1cc(C(C)(C)C)on1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-ethylsulfonyl-3-methylbutan-2-one?
The InChIKey is YUXACXHVCNNFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-7-20(17,18)14(5,6)11(16)8-10-9-12(19-15-10)13(2,3)4/h9H,7-8H2,1-6H3.
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-ethylsulfonyl-3-methylbutan-2-one?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-ethylsulfonyl-3-methylbutan-2-one has a molecular weight of 301.41 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-ethylsulfonyl-3-methylbutan-2-one is sourced from PubChem (CID 58287575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).