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

C13H13ClN2O3S — CID 118355102

IUPAC4-[[5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESCc1ccc(-c2nnc(SCCCC(=O)O)o2)c(Cl)c1
InChIInChI=1S/C13H13ClN2O3S/c1-8-4-5-9(10(14)7-8)12-15-16-13(19-12)20-6-2-3-11(17)18/h4-5,7H,2-3,6H2,1H3,(H,17,18)
InChIKeyXIWDBTKMBNQQGN-UHFFFAOYSA-N
MW312.78 g/mol
LogP3.66
Rot. Bonds6

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

4-[[5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (PubChem CID 118355102) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 4-[[5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
PubChem CID118355102
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name4-[[5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESCc1ccc(-c2nnc(SCCCC(=O)O)o2)c(Cl)c1
InChIInChI=1S/C13H13ClN2O3S/c1-8-4-5-9(10(14)7-8)12-15-16-13(19-12)20-6-2-3-11(17)18/h4-5,7H,2-3,6H2,1H3,(H,17,18)
InChIKeyXIWDBTKMBNQQGN-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The IUPAC name of 4-[[5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (CID 118355102) is 4-[[5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 4-[[5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The canonical SMILES for 4-[[5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is Cc1ccc(-c2nnc(SCCCC(=O)O)o2)c(Cl)c1.
What is the InChIKey of 4-[[5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The InChIKey is XIWDBTKMBNQQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-8-4-5-9(10(14)7-8)12-15-16-13(19-12)20-6-2-3-11(17)18/h4-5,7H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 4-[[5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
4-[[5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid has a molecular weight of 312.78 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 118355102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).