3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid

C15H18N2O3S — CID 106847684

IUPAC3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
SMILESCCSc1ccc(-c2noc(C(C)C(C)C(=O)O)n2)cc1
InChIInChI=1S/C15H18N2O3S/c1-4-21-12-7-5-11(6-8-12)13-16-14(20-17-13)9(2)10(3)15(18)19/h5-10H,4H2,1-3H3,(H,18,19)
InChIKeyJBPKMBFBHBOVMK-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.67
Rot. Bonds6

About 3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid

3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid (PubChem CID 106847684) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
PubChem CID106847684
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
SMILESCCSc1ccc(-c2noc(C(C)C(C)C(=O)O)n2)cc1
InChIInChI=1S/C15H18N2O3S/c1-4-21-12-7-5-11(6-8-12)13-16-14(20-17-13)9(2)10(3)15(18)19/h5-10H,4H2,1-3H3,(H,18,19)
InChIKeyJBPKMBFBHBOVMK-UHFFFAOYSA-N
XLogP3.67
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 106850000
3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 106850058
(1R)-1-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565674
3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
CID 107917960
2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 106109420
5-chloro-3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazole
CID 106849376
(1R)-1-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 106847546
3-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
CID 103500622
3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106847414
1-phenyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-ol
CID 104847315
2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 96663539
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344368

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
The IUPAC name of 3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid (CID 106847684) is 3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid.
What is the SMILES notation for 3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
The canonical SMILES for 3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid is CCSc1ccc(-c2noc(C(C)C(C)C(=O)O)n2)cc1.
What is the InChIKey of 3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
The InChIKey is JBPKMBFBHBOVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-4-21-12-7-5-11(6-8-12)13-16-14(20-17-13)9(2)10(3)15(18)19/h5-10H,4H2,1-3H3,(H,18,19).
What are the key properties of 3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid has a molecular weight of 306.39 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid is sourced from PubChem (CID 106847684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).