4-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid

C11H16N2O3S — CID 81451652

IUPAC4-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCC1(c2nnc(CCCC(=O)O)o2)CCCS1
InChIInChI=1S/C11H16N2O3S/c1-11(6-3-7-17-11)10-13-12-8(16-10)4-2-5-9(14)15/h2-7H2,1H3,(H,14,15)
InChIKeyZMBZORAMZSIIDK-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.22
Rot. Bonds5

About 4-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid

4-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 81451652) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID81451652
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name4-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCC1(c2nnc(CCCC(=O)O)o2)CCCS1
InChIInChI=1S/C11H16N2O3S/c1-11(6-3-7-17-11)10-13-12-8(16-10)4-2-5-9(14)15/h2-7H2,1H3,(H,14,15)
InChIKeyZMBZORAMZSIIDK-UHFFFAOYSA-N
XLogP2.22
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid (CID 81451652) is 4-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid is CC1(c2nnc(CCCC(=O)O)o2)CCCS1.
What is the InChIKey of 4-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is ZMBZORAMZSIIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-11(6-3-7-17-11)10-13-12-8(16-10)4-2-5-9(14)15/h2-7H2,1H3,(H,14,15).
What are the key properties of 4-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
4-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 256.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 81451652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).