3-[5-(thian-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid

C11H16N2O3S — CID 115078455

IUPAC3-[5-(thian-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid
SMILESO=C(O)CCc1noc(CC2CCCCS2)n1
InChIInChI=1S/C11H16N2O3S/c14-11(15)5-4-9-12-10(16-13-9)7-8-3-1-2-6-17-8/h8H,1-7H2,(H,14,15)
InChIKeyWKPUKFJQZGNLCS-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.91
Rot. Bonds5

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

3-[5-(thian-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid (PubChem CID 115078455) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-[5-(thian-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(thian-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid
PubChem CID115078455
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-[5-(thian-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid
SMILESO=C(O)CCc1noc(CC2CCCCS2)n1
InChIInChI=1S/C11H16N2O3S/c14-11(15)5-4-9-12-10(16-13-9)7-8-3-1-2-6-17-8/h8H,1-7H2,(H,14,15)
InChIKeyWKPUKFJQZGNLCS-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(thian-2-ylmethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 115078441
N-methyl-3-[5-(thiolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115078245
3-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115077613
3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115078654
3-[5-[(1-ethylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115077615
3-[5-[(1-ethylpiperidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115078658
2-(thian-2-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 115083332
3-[3-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 115081851
3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 65390508
4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65139161
3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 62691705
3-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115079627

Frequently Asked Questions

What is the IUPAC name of 3-[5-(thian-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-(thian-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid (CID 115078455) is 3-[5-(thian-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(thian-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(thian-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid is O=C(O)CCc1noc(CC2CCCCS2)n1.
What is the InChIKey of 3-[5-(thian-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid?
The InChIKey is WKPUKFJQZGNLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c14-11(15)5-4-9-12-10(16-13-9)7-8-3-1-2-6-17-8/h8H,1-7H2,(H,14,15).
What are the key properties of 3-[5-(thian-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid?
3-[5-(thian-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(thian-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid is sourced from PubChem (CID 115078455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).