1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one

C12H18N2O4S — CID 115337499

IUPAC1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C12H18N2O4S/c1-12(2,3)9(15)6-10-13-11(14-18-10)8-4-5-19(16,17)7-8/h8H,4-7H2,1-3H3
InChIKeyQTDWZIDCQFNHHI-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.13
Rot. Bonds3

About 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one

1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one (PubChem CID 115337499) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
PubChem CID115337499
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C12H18N2O4S/c1-12(2,3)9(15)6-10-13-11(14-18-10)8-4-5-19(16,17)7-8/h8H,4-7H2,1-3H3
InChIKeyQTDWZIDCQFNHHI-UHFFFAOYSA-N
XLogP1.13
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one (CID 115337499) is 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cc1nc(C2CCS(=O)(=O)C2)no1.
What is the InChIKey of 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one?
The InChIKey is QTDWZIDCQFNHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-12(2,3)9(15)6-10-13-11(14-18-10)8-4-5-19(16,17)7-8/h8H,4-7H2,1-3H3.
What are the key properties of 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one?
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one has a molecular weight of 286.35 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 115337499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).