1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxan-2-ylmethylsulfonyl)butan-2-one

C18H29NO5S — CID 58287538

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxan-2-ylmethylsulfonyl)butan-2-one
SMILESCC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)CC2CCCCO2)no1
InChIInChI=1S/C18H29NO5S/c1-17(2,3)16-11-13(19-24-16)10-15(20)18(4,5)25(21,22)12-14-8-6-7-9-23-14/h11,14H,6-10,12H2,1-5H3
InChIKeyGXEDSRIVJPPPQG-UHFFFAOYSA-N
MW371.50 g/mol
LogP2.85
Rot. Bonds6

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxan-2-ylmethylsulfonyl)butan-2-one

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxan-2-ylmethylsulfonyl)butan-2-one (PubChem CID 58287538) has the molecular formula C18H29NO5S and a molecular weight of 371.50 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxan-2-ylmethylsulfonyl)butan-2-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxan-2-ylmethylsulfonyl)butan-2-one
PubChem CID58287538
Molecular FormulaC18H29NO5S
Molecular Weight371.50 g/mol
Exact Mass371.18
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxan-2-ylmethylsulfonyl)butan-2-one
SMILESCC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)CC2CCCCO2)no1
InChIInChI=1S/C18H29NO5S/c1-17(2,3)16-11-13(19-24-16)10-15(20)18(4,5)25(21,22)12-14-8-6-7-9-23-14/h11,14H,6-10,12H2,1-5H3
InChIKeyGXEDSRIVJPPPQG-UHFFFAOYSA-N
XLogP2.85
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(oxan-2-ylmethylsulfonyl)butan-2-one?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxan-2-ylmethylsulfonyl)butan-2-one (CID 58287538) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxan-2-ylmethylsulfonyl)butan-2-one.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxan-2-ylmethylsulfonyl)butan-2-one?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxan-2-ylmethylsulfonyl)butan-2-one is CC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)CC2CCCCO2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxan-2-ylmethylsulfonyl)butan-2-one?
The InChIKey is GXEDSRIVJPPPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5S/c1-17(2,3)16-11-13(19-24-16)10-15(20)18(4,5)25(21,22)12-14-8-6-7-9-23-14/h11,14H,6-10,12H2,1-5H3.
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxan-2-ylmethylsulfonyl)butan-2-one?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxan-2-ylmethylsulfonyl)butan-2-one has a molecular weight of 371.50 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-(oxan-2-ylmethylsulfonyl)butan-2-one is sourced from PubChem (CID 58287538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).