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

C12H10Cl2N2O3S — CID 118355103

IUPAC4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1nnc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C12H10Cl2N2O3S/c13-7-3-4-8(9(14)6-7)11-15-16-12(19-11)20-5-1-2-10(17)18/h3-4,6H,1-2,5H2,(H,17,18)
InChIKeyVJNKONGRPBNDSV-UHFFFAOYSA-N
MW333.20 g/mol
LogP4.00
Rot. Bonds6

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

4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (PubChem CID 118355103) has the molecular formula C12H10Cl2N2O3S and a molecular weight of 333.20 g/mol. Its IUPAC name is 4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
PubChem CID118355103
Molecular FormulaC12H10Cl2N2O3S
Molecular Weight333.20 g/mol
Exact Mass331.98
IUPAC Name4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1nnc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C12H10Cl2N2O3S/c13-7-3-4-8(9(14)6-7)11-15-16-12(19-11)20-5-1-2-10(17)18/h3-4,6H,1-2,5H2,(H,17,18)
InChIKeyVJNKONGRPBNDSV-UHFFFAOYSA-N
XLogP4.00
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 54.00
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-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The IUPAC name of 4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (CID 118355103) is 4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The canonical SMILES for 4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is O=C(O)CCCSc1nnc(-c2ccc(Cl)cc2Cl)o1.
What is the InChIKey of 4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The InChIKey is VJNKONGRPBNDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O3S/c13-7-3-4-8(9(14)6-7)11-15-16-12(19-11)20-5-1-2-10(17)18/h3-4,6H,1-2,5H2,(H,17,18).
What are the key properties of 4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid has a molecular weight of 333.20 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 118355103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).