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

C12H12N2O3S — CID 861628

IUPAC3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1ccc(-c2nnc(SCCC(=O)O)o2)cc1
InChIInChI=1S/C12H12N2O3S/c1-8-2-4-9(5-3-8)11-13-14-12(17-11)18-7-6-10(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyYTNTXWYECJBDIX-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.61
Rot. Bonds5

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

3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 861628) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID861628
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1ccc(-c2nnc(SCCC(=O)O)o2)cc1
InChIInChI=1S/C12H12N2O3S/c1-8-2-4-9(5-3-8)11-13-14-12(17-11)18-7-6-10(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyYTNTXWYECJBDIX-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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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (CID 861628) is 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is Cc1ccc(-c2nnc(SCCC(=O)O)o2)cc1.
What is the InChIKey of 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is YTNTXWYECJBDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-8-2-4-9(5-3-8)11-13-14-12(17-11)18-7-6-10(15)16/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
3-[[5-(4-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-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 861628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).