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

C13H13ClN2O3S — CID 66136486

IUPAC3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C13H13ClN2O3S/c1-8(6-12(17)18)20-7-11-15-16-13(19-11)9-4-2-3-5-10(9)14/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyFMMSBMZEJJYSNL-UHFFFAOYSA-N
MW312.78 g/mol
LogP3.49
Rot. Bonds6

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

3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid (PubChem CID 66136486) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid
PubChem CID66136486
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C13H13ClN2O3S/c1-8(6-12(17)18)20-7-11-15-16-13(19-11)9-4-2-3-5-10(9)14/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyFMMSBMZEJJYSNL-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-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-ol
CID 112695503
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylbutanoic acid
CID 105353798
4-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 55156555
3-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid
CID 66137386
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid
CID 81228990
(1S)-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1-phenylethanol
CID 97014842
N-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-methylpropanamide
CID 110321512
3-acetamido-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-phenyl-N-propan-2-ylpropanamide
CID 55332563
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 110319667
4-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965355
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-2-methylpropanoic acid
CID 62821774
2-(2-methylphenyl)-5-(propan-2-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 110656446

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid?
The IUPAC name of 3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid (CID 66136486) is 3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid?
The canonical SMILES for 3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid is CC(CC(=O)O)SCc1nnc(-c2ccccc2Cl)o1.
What is the InChIKey of 3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid?
The InChIKey is FMMSBMZEJJYSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-8(6-12(17)18)20-7-11-15-16-13(19-11)9-4-2-3-5-10(9)14/h2-5,8H,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid?
3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-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 3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 66136486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).