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

C15H17ClN2O3S — CID 155565943

IUPAC4-[[5-(2-chloro-4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESCC(C)c1ccc(-c2nnc(SCCCC(=O)O)o2)c(Cl)c1
InChIInChI=1S/C15H17ClN2O3S/c1-9(2)10-5-6-11(12(16)8-10)14-17-18-15(21-14)22-7-3-4-13(19)20/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyFWFMVKLRGUXIDV-UHFFFAOYSA-N
MW340.83 g/mol
LogP4.47
Rot. Bonds7

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

4-[[5-(2-chloro-4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (PubChem CID 155565943) has the molecular formula C15H17ClN2O3S and a molecular weight of 340.83 g/mol. Its IUPAC name is 4-[[5-(2-chloro-4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[5-(2-chloro-4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
PubChem CID155565943
Molecular FormulaC15H17ClN2O3S
Molecular Weight340.83 g/mol
Exact Mass340.06
IUPAC Name4-[[5-(2-chloro-4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESCC(C)c1ccc(-c2nnc(SCCCC(=O)O)o2)c(Cl)c1
InChIInChI=1S/C15H17ClN2O3S/c1-9(2)10-5-6-11(12(16)8-10)14-17-18-15(21-14)22-7-3-4-13(19)20/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyFWFMVKLRGUXIDV-UHFFFAOYSA-N
XLogP4.47
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 54.47
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-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The IUPAC name of 4-[[5-(2-chloro-4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (CID 155565943) is 4-[[5-(2-chloro-4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 4-[[5-(2-chloro-4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The canonical SMILES for 4-[[5-(2-chloro-4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is CC(C)c1ccc(-c2nnc(SCCCC(=O)O)o2)c(Cl)c1.
What is the InChIKey of 4-[[5-(2-chloro-4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The InChIKey is FWFMVKLRGUXIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3S/c1-9(2)10-5-6-11(12(16)8-10)14-17-18-15(21-14)22-7-3-4-13(19)20/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,20).
What are the key properties of 4-[[5-(2-chloro-4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
4-[[5-(2-chloro-4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid has a molecular weight of 340.83 g/mol, XLogP of 4.47, 7 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-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 155565943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).