3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid

C12H12N2O3S — CID 6473530

IUPAC3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1cccc(-c2nnc(SCCC(=O)O)o2)c1
InChIInChI=1S/C12H12N2O3S/c1-8-3-2-4-9(7-8)11-13-14-12(17-11)18-6-5-10(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKeyJGWRPVRSGKJFKG-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.61
Rot. Bonds5

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

3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 6473530) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID6473530
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1cccc(-c2nnc(SCCC(=O)O)o2)c1
InChIInChI=1S/C12H12N2O3S/c1-8-3-2-4-9(7-8)11-13-14-12(17-11)18-6-5-10(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKeyJGWRPVRSGKJFKG-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-Phenyl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 596995
2-[(5-Phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
CID 351190
4-[[5-(2-Chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 118355102
4-((5-(2,4-Dichlorophenyl)-1,3,4-oxadiazol-2-yl)thio)butanoic acid
CID 118355103
4-[[5-(2-Chloro-3-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557914
2-(3-Methylphenyl)-5-phenyl-1,3,4-oxadiazole
CID 259998
2-{[2-(1,3-Dioxan-2-yl)ethyl]sulfanyl}-5-phenyl-1,3,4-oxadiazole
CID 697197
2-Phenyl-5-(phenylthio)-1,3,4-oxadiazole
CID 15323569
5-Phenyl-1,3,4-oxadiazole-2-propionic acid
CID 7130633
Butyl 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 3124448
4-[[5-(2-Chloro-4-propylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 155510866
4-[[5-(2-Chloro-4-ethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 155531528

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (CID 6473530) is 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is Cc1cccc(-c2nnc(SCCC(=O)O)o2)c1.
What is the InChIKey of 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is JGWRPVRSGKJFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-8-3-2-4-9(7-8)11-13-14-12(17-11)18-6-5-10(15)16/h2-4,7H,5-6H2,1H3,(H,15,16).
What are the key properties of 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 264.31 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 6473530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).