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

C12H12N2O3S — CID 3046115

IUPAC2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
SMILESCC(SCc1nc(-c2ccccc2)no1)C(=O)O
InChIInChI=1S/C12H12N2O3S/c1-8(12(15)16)18-7-10-13-11(14-17-10)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,16)
InChIKeyXPLIFJPPGGRXNI-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.44
Rot. Bonds5

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

2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid (PubChem CID 3046115) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
PubChem CID3046115
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
SMILESCC(SCc1nc(-c2ccccc2)no1)C(=O)O
InChIInChI=1S/C12H12N2O3S/c1-8(12(15)16)18-7-10-13-11(14-17-10)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,16)
InChIKeyXPLIFJPPGGRXNI-UHFFFAOYSA-N
XLogP2.44
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid (CID 3046115) is 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid is CC(SCc1nc(-c2ccccc2)no1)C(=O)O.
What is the InChIKey of 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
The InChIKey is XPLIFJPPGGRXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-8(12(15)16)18-7-10-13-11(14-17-10)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,16).
What are the key properties of 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid has a molecular weight of 264.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 3046115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).