1,1-dioxo-4-(3-propoxypiperidin-1-yl)thiolan-3-ol

C12H23NO4S — CID 54990387

IUPAC1,1-dioxo-4-(3-propoxypiperidin-1-yl)thiolan-3-ol
SMILESCCCOC1CCCN(C2CS(=O)(=O)CC2O)C1
InChIInChI=1S/C12H23NO4S/c1-2-6-17-10-4-3-5-13(7-10)11-8-18(15,16)9-12(11)14/h10-12,14H,2-9H2,1H3
InChIKeyOQFLUXNJIXMBIN-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.04
Rot. Bonds4

About 1,1-dioxo-4-(3-propoxypiperidin-1-yl)thiolan-3-ol

1,1-dioxo-4-(3-propoxypiperidin-1-yl)thiolan-3-ol (PubChem CID 54990387) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 1,1-dioxo-4-(3-propoxypiperidin-1-yl)thiolan-3-ol.

Molecular Properties

Compound Name1,1-dioxo-4-(3-propoxypiperidin-1-yl)thiolan-3-ol
PubChem CID54990387
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name1,1-dioxo-4-(3-propoxypiperidin-1-yl)thiolan-3-ol
SMILESCCCOC1CCCN(C2CS(=O)(=O)CC2O)C1
InChIInChI=1S/C12H23NO4S/c1-2-6-17-10-4-3-5-13(7-10)11-8-18(15,16)9-12(11)14/h10-12,14H,2-9H2,1H3
InChIKeyOQFLUXNJIXMBIN-UHFFFAOYSA-N
XLogP0.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-(3-propoxypiperidin-1-yl)thiolan-3-ol?
The IUPAC name of 1,1-dioxo-4-(3-propoxypiperidin-1-yl)thiolan-3-ol (CID 54990387) is 1,1-dioxo-4-(3-propoxypiperidin-1-yl)thiolan-3-ol.
What is the SMILES notation for 1,1-dioxo-4-(3-propoxypiperidin-1-yl)thiolan-3-ol?
The canonical SMILES for 1,1-dioxo-4-(3-propoxypiperidin-1-yl)thiolan-3-ol is CCCOC1CCCN(C2CS(=O)(=O)CC2O)C1.
What is the InChIKey of 1,1-dioxo-4-(3-propoxypiperidin-1-yl)thiolan-3-ol?
The InChIKey is OQFLUXNJIXMBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-2-6-17-10-4-3-5-13(7-10)11-8-18(15,16)9-12(11)14/h10-12,14H,2-9H2,1H3.
What are the key properties of 1,1-dioxo-4-(3-propoxypiperidin-1-yl)thiolan-3-ol?
1,1-dioxo-4-(3-propoxypiperidin-1-yl)thiolan-3-ol has a molecular weight of 277.39 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-(3-propoxypiperidin-1-yl)thiolan-3-ol is sourced from PubChem (CID 54990387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).