3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid

C11H16N2O5S — CID 115078654

IUPAC3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
SMILESO=C(O)CCc1noc(CC2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C11H16N2O5S/c14-11(15)4-3-9-12-10(18-13-9)6-8-2-1-5-19(16,17)7-8/h8H,1-7H2,(H,14,15)
InChIKeyIYZBHPCLEDGFDZ-UHFFFAOYSA-N
MW288.32 g/mol
LogP0.45
Rot. Bonds5

About 3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid

3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid (PubChem CID 115078654) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
PubChem CID115078654
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
SMILESO=C(O)CCc1noc(CC2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C11H16N2O5S/c14-11(15)4-3-9-12-10(18-13-9)6-8-2-1-5-19(16,17)7-8/h8H,1-7H2,(H,14,15)
InChIKeyIYZBHPCLEDGFDZ-UHFFFAOYSA-N
XLogP0.45
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid with MolForge

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Related Compounds

2-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 115078510
1-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 115078575
3-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115077613
3-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazol-5-yl]propanoic acid
CID 115086428
3-[5-[(1-ethylpiperidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115078658
3-[5-[(1-ethylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115077615
3-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115048591
1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 115080436
1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115077377
3-[5-(thian-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115078455
2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-4-carboxylic acid
CID 115083491
1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 115080050

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid (CID 115078654) is 3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid is O=C(O)CCc1noc(CC2CCCS(=O)(=O)C2)n1.
What is the InChIKey of 3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid?
The InChIKey is IYZBHPCLEDGFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c14-11(15)4-3-9-12-10(18-13-9)6-8-2-1-5-19(16,17)7-8/h8H,1-7H2,(H,14,15).
What are the key properties of 3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid?
3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid has a molecular weight of 288.32 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid is sourced from PubChem (CID 115078654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).