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

C12H18N2O3S — CID 80620918

IUPAC3,3-dimethyl-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc(C2CCCS2)no1
InChIInChI=1S/C12H18N2O3S/c1-12(2,7-10(15)16)6-9-13-11(14-17-9)8-4-3-5-18-8/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyXVOUECOCHHOQPL-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.68
Rot. Bonds5

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

3,3-dimethyl-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 80620918) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3,3-dimethyl-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID80620918
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3,3-dimethyl-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc(C2CCCS2)no1
InChIInChI=1S/C12H18N2O3S/c1-12(2,7-10(15)16)6-9-13-11(14-17-9)8-4-3-5-18-8/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyXVOUECOCHHOQPL-UHFFFAOYSA-N
XLogP2.68
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-3,3-dimethylbutanoic acid
CID 80609878
2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]acetaldehyde
CID 115080477
1-phenyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone
CID 80639242
2-[1-[[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]acetic acid
CID 80620158
[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 80620872
N,3,3-trimethyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 80636575
4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid
CID 65139112
2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 80620897
N-[2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 80620623
ethyl 2-methyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 80620009
1-[[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 80620335
2-[[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 80740996

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid (CID 80620918) is 3,3-dimethyl-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid is CC(C)(CC(=O)O)Cc1nc(C2CCCS2)no1.
What is the InChIKey of 3,3-dimethyl-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is XVOUECOCHHOQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-12(2,7-10(15)16)6-9-13-11(14-17-9)8-4-3-5-18-8/h8H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 3,3-dimethyl-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid?
3,3-dimethyl-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 80620918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).