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

C13H14N2O3S — CID 66138702

IUPAC3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1noc(-c2ccccc2)n1
InChIInChI=1S/C13H14N2O3S/c1-9(7-12(16)17)19-8-11-14-13(18-15-11)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,17)
InChIKeyQYKQUVJFWMLMHK-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.83
Rot. Bonds6

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

3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid (PubChem CID 66138702) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid
PubChem CID66138702
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1noc(-c2ccccc2)n1
InChIInChI=1S/C13H14N2O3S/c1-9(7-12(16)17)19-8-11-14-13(18-15-11)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,17)
InChIKeyQYKQUVJFWMLMHK-UHFFFAOYSA-N
XLogP2.83
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid
CID 66138932
methyl (3S)-3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butanoate
CID 96503422
3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 65137061
1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propan-2-amine
CID 66219467
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 43352454
2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl-propan-2-ylamino]acetic acid
CID 60839651
2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine
CID 66217891
3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65137222
2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine
CID 66219600
[4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 65137321
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 43245176
3-ethyl-5-phenyl-1,2,4-oxadiazole
CID 20678688

Frequently Asked Questions

What is the IUPAC name of 3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid (CID 66138702) is 3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid is CC(CC(=O)O)SCc1noc(-c2ccccc2)n1.
What is the InChIKey of 3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid?
The InChIKey is QYKQUVJFWMLMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-9(7-12(16)17)19-8-11-14-13(18-15-11)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,17).
What are the key properties of 3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid?
3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid has a molecular weight of 278.33 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 66138702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).