1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one

C13H21NO4S — CID 58287584

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one
SMILESCC(C)(C)c1cc(CC(=O)C(C)(C)S(C)(=O)=O)no1
InChIInChI=1S/C13H21NO4S/c1-12(2,3)11-8-9(14-18-11)7-10(15)13(4,5)19(6,16)17/h8H,7H2,1-6H3
InChIKeyRWOVNWYSKWDTHX-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.91
Rot. Bonds4

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one (PubChem CID 58287584) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one
PubChem CID58287584
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one
SMILESCC(C)(C)c1cc(CC(=O)C(C)(C)S(C)(=O)=O)no1
InChIInChI=1S/C13H21NO4S/c1-12(2,3)11-8-9(14-18-11)7-10(15)13(4,5)19(6,16)17/h8H,7H2,1-6H3
InChIKeyRWOVNWYSKWDTHX-UHFFFAOYSA-N
XLogP1.91
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.91
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-methyl-3-methylsulfonylbutan-2-one?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one (CID 58287584) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one is CC(C)(C)c1cc(CC(=O)C(C)(C)S(C)(=O)=O)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one?
The InChIKey is RWOVNWYSKWDTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-12(2,3)11-8-9(14-18-11)7-10(15)13(4,5)19(6,16)17/h8H,7H2,1-6H3.
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one has a molecular weight of 287.38 g/mol, XLogP of 1.91, 4 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-methyl-3-methylsulfonylbutan-2-one is sourced from PubChem (CID 58287584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).