5-[(1,1-dioxothiolan-3-yl)amino]-1-propylpyridin-2-one

C12H18N2O3S — CID 54866901

IUPAC5-[(1,1-dioxothiolan-3-yl)amino]-1-propylpyridin-2-one
SMILESCCCn1cc(NC2CCS(=O)(=O)C2)ccc1=O
InChIInChI=1S/C12H18N2O3S/c1-2-6-14-8-10(3-4-12(14)15)13-11-5-7-18(16,17)9-11/h3-4,8,11,13H,2,5-7,9H2,1H3
InChIKeyDWCXMKIBBQUUQI-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.86
Rot. Bonds4

About 5-[(1,1-dioxothiolan-3-yl)amino]-1-propylpyridin-2-one

5-[(1,1-dioxothiolan-3-yl)amino]-1-propylpyridin-2-one (PubChem CID 54866901) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 5-[(1,1-dioxothiolan-3-yl)amino]-1-propylpyridin-2-one.

Molecular Properties

Compound Name5-[(1,1-dioxothiolan-3-yl)amino]-1-propylpyridin-2-one
PubChem CID54866901
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name5-[(1,1-dioxothiolan-3-yl)amino]-1-propylpyridin-2-one
SMILESCCCn1cc(NC2CCS(=O)(=O)C2)ccc1=O
InChIInChI=1S/C12H18N2O3S/c1-2-6-14-8-10(3-4-12(14)15)13-11-5-7-18(16,17)9-11/h3-4,8,11,13H,2,5-7,9H2,1H3
InChIKeyDWCXMKIBBQUUQI-UHFFFAOYSA-N
XLogP0.86
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxothiolan-3-yl)amino]-1-propylpyridin-2-one?
The IUPAC name of 5-[(1,1-dioxothiolan-3-yl)amino]-1-propylpyridin-2-one (CID 54866901) is 5-[(1,1-dioxothiolan-3-yl)amino]-1-propylpyridin-2-one.
What is the SMILES notation for 5-[(1,1-dioxothiolan-3-yl)amino]-1-propylpyridin-2-one?
The canonical SMILES for 5-[(1,1-dioxothiolan-3-yl)amino]-1-propylpyridin-2-one is CCCn1cc(NC2CCS(=O)(=O)C2)ccc1=O.
What is the InChIKey of 5-[(1,1-dioxothiolan-3-yl)amino]-1-propylpyridin-2-one?
The InChIKey is DWCXMKIBBQUUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-2-6-14-8-10(3-4-12(14)15)13-11-5-7-18(16,17)9-11/h3-4,8,11,13H,2,5-7,9H2,1H3.
What are the key properties of 5-[(1,1-dioxothiolan-3-yl)amino]-1-propylpyridin-2-one?
5-[(1,1-dioxothiolan-3-yl)amino]-1-propylpyridin-2-one has a molecular weight of 270.35 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxothiolan-3-yl)amino]-1-propylpyridin-2-one is sourced from PubChem (CID 54866901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).