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

C12H12N2O3S — CID 3046113

IUPAC3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1nc(-c2ccccc2)no1
InChIInChI=1S/C12H12N2O3S/c15-11(16)6-7-18-8-10-13-12(14-17-10)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
InChIKeyIZZCOXGCWUPELM-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.44
Rot. Bonds6

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

3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid (PubChem CID 3046113) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
PubChem CID3046113
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1nc(-c2ccccc2)no1
InChIInChI=1S/C12H12N2O3S/c15-11(16)6-7-18-8-10-13-12(14-17-10)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
InChIKeyIZZCOXGCWUPELM-UHFFFAOYSA-N
XLogP2.44
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

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 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid (CID 3046113) is 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid is O=C(O)CCSCc1nc(-c2ccccc2)no1.
What is the InChIKey of 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
The InChIKey is IZZCOXGCWUPELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c15-11(16)6-7-18-8-10-13-12(14-17-10)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16).
What are the key properties of 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid has a molecular weight of 264.31 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 3046113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).