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

C14H16N2O3S — CID 105352752

IUPAC2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid
SMILESCCC(SCc1nc(-c2ccccc2C)no1)C(=O)O
InChIInChI=1S/C14H16N2O3S/c1-3-11(14(17)18)20-8-12-15-13(16-19-12)10-7-5-4-6-9(10)2/h4-7,11H,3,8H2,1-2H3,(H,17,18)
InChIKeyJZLMABOJPSXAIU-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.14
Rot. Bonds6

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

2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid (PubChem CID 105352752) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid
PubChem CID105352752
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid
SMILESCCC(SCc1nc(-c2ccccc2C)no1)C(=O)O
InChIInChI=1S/C14H16N2O3S/c1-3-11(14(17)18)20-8-12-15-13(16-19-12)10-7-5-4-6-9(10)2/h4-7,11H,3,8H2,1-2H3,(H,17,18)
InChIKeyJZLMABOJPSXAIU-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid
CID 105352628
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine
CID 66229386
2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 38638875
phenyl N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 110322766
(2R)-2-[(1R)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylbutanamide
CID 97095296
2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
CID 63345566
N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pentanamide
CID 17101262
2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid
CID 105352772
4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridin-3-amine
CID 43299550
N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 17101265
N-[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylacetamide
CID 110323634
N-(1-hydroxypropan-2-yl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]acetamide
CID 110428206

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid?
The IUPAC name of 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid (CID 105352752) is 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid is CCC(SCc1nc(-c2ccccc2C)no1)C(=O)O.
What is the InChIKey of 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid?
The InChIKey is JZLMABOJPSXAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-3-11(14(17)18)20-8-12-15-13(16-19-12)10-7-5-4-6-9(10)2/h4-7,11H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid?
2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid has a molecular weight of 292.36 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 105352752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).