3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid

C14H16N2O3S — CID 65137061

IUPAC3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCCC(C)SCc1noc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H16N2O3S/c1-3-9(2)20-8-12-15-13(19-16-12)10-5-4-6-11(7-10)14(17)18/h4-7,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyPQMHLOIBMOYAOI-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.47
Rot. Bonds6

About 3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid

3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 65137061) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID65137061
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCCC(C)SCc1noc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H16N2O3S/c1-3-9(2)20-8-12-15-13(19-16-12)10-5-4-6-11(7-10)14(17)18/h4-7,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyPQMHLOIBMOYAOI-UHFFFAOYSA-N
XLogP3.47
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65137222
2-[3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 65136833
3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid
CID 66138702
[4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 65137321
4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 65136886
2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine
CID 66219600
N-hydroxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 76853308
N-[(2S)-butan-2-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 92729267
5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65137160
3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 116704839
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 65141201
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 44621438

Frequently Asked Questions

What is the IUPAC name of 3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid (CID 65137061) is 3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid is CCC(C)SCc1noc(-c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is PQMHLOIBMOYAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-3-9(2)20-8-12-15-13(19-16-12)10-5-4-6-11(7-10)14(17)18/h4-7,9H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 292.36 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 65137061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).