3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-ol

C11H16N2O5S — CID 106474192

IUPAC3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
SMILESO=S1(=O)CCC(c2noc(C3COCCC3O)n2)C1
InChIInChI=1S/C11H16N2O5S/c14-9-1-3-17-5-8(9)11-12-10(13-18-11)7-2-4-19(15,16)6-7/h7-9,14H,1-6H2
InChIKeyNHUNPFCEMRAWBI-UHFFFAOYSA-N
MW288.33 g/mol
LogP-0.16
Rot. Bonds2

About 3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-ol

3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-ol (PubChem CID 106474192) has the molecular formula C11H16N2O5S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-ol.

Molecular Properties

Compound Name3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
PubChem CID106474192
Molecular FormulaC11H16N2O5S
Molecular Weight288.33 g/mol
Exact Mass288.08
IUPAC Name3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
SMILESO=S1(=O)CCC(c2noc(C3COCCC3O)n2)C1
InChIInChI=1S/C11H16N2O5S/c14-9-1-3-17-5-8(9)11-12-10(13-18-11)7-2-4-19(15,16)6-7/h7-9,14H,1-6H2
InChIKeyNHUNPFCEMRAWBI-UHFFFAOYSA-N
XLogP-0.16
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474143
(3R,5R)-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912474
3-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
CID 115335846
3-(5-pyrrolidin-3-yl-1,2,4-oxadiazol-3-yl)thiolane 1,1-dioxide
CID 115336043
3-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474164
3-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)thiolane 1,1-dioxide
CID 115335815
3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474123
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)oxan-4-ol
CID 106474029
3-[3-(2,3-dihydro-1-benzofuran-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474204
(1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115337585
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 115336062
3-[3-(2-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide
CID 119043582

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-ol?
The IUPAC name of 3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-ol (CID 106474192) is 3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-ol.
What is the SMILES notation for 3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-ol?
The canonical SMILES for 3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-ol is O=S1(=O)CCC(c2noc(C3COCCC3O)n2)C1.
What is the InChIKey of 3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-ol?
The InChIKey is NHUNPFCEMRAWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c14-9-1-3-17-5-8(9)11-12-10(13-18-11)7-2-4-19(15,16)6-7/h7-9,14H,1-6H2.
What are the key properties of 3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-ol?
3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-ol has a molecular weight of 288.33 g/mol, XLogP of -0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-ol is sourced from PubChem (CID 106474192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).