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

C13H13ClN2O3S — CID 105352628

IUPAC2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid
SMILESCCC(SCc1nc(-c2ccc(Cl)cc2)no1)C(=O)O
InChIInChI=1S/C13H13ClN2O3S/c1-2-10(13(17)18)20-7-11-15-12(16-19-11)8-3-5-9(14)6-4-8/h3-6,10H,2,7H2,1H3,(H,17,18)
InChIKeyYNTUEHHSOGYRAL-UHFFFAOYSA-N
MW312.78 g/mol
LogP3.49
Rot. Bonds6

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

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid (PubChem CID 105352628) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid
PubChem CID105352628
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid
SMILESCCC(SCc1nc(-c2ccc(Cl)cc2)no1)C(=O)O
InChIInChI=1S/C13H13ClN2O3S/c1-2-10(13(17)18)20-7-11-15-12(16-19-11)8-3-5-9(14)6-4-8/h3-6,10H,2,7H2,1H3,(H,17,18)
InChIKeyYNTUEHHSOGYRAL-UHFFFAOYSA-N
XLogP3.49
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid
CID 105352752
2-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43385553
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine
CID 66231056
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanyl-N-methylbutanamide
CID 132670701
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic acid
CID 105352747
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid
CID 29127086
(2S,3S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-3-methylpentanoic acid
CID 122100215
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 97267518
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propylacetamide
CID 50759756
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 50759779
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylurea
CID 6463409
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-2-phenoxybutanamide
CID 17096205

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid?
The IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid (CID 105352628) is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid is CCC(SCc1nc(-c2ccc(Cl)cc2)no1)C(=O)O.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid?
The InChIKey is YNTUEHHSOGYRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-2-10(13(17)18)20-7-11-15-12(16-19-11)8-3-5-9(14)6-4-8/h3-6,10H,2,7H2,1H3,(H,17,18).
What are the key properties of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid?
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid has a molecular weight of 312.78 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 105352628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).