3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-phenylpropanoic acid

C12H12N2O3S — CID 63099828

IUPAC3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-phenylpropanoic acid
SMILESCc1nnc(SC(CC(=O)O)c2ccccc2)o1
InChIInChI=1S/C12H12N2O3S/c1-8-13-14-12(17-8)18-10(7-11(15)16)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,15,16)
InChIKeyJFINBPASQXPYFG-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.69
Rot. Bonds5

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

3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-phenylpropanoic acid (PubChem CID 63099828) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-phenylpropanoic acid
PubChem CID63099828
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-phenylpropanoic acid
SMILESCc1nnc(SC(CC(=O)O)c2ccccc2)o1
InChIInChI=1S/C12H12N2O3S/c1-8-13-14-12(17-8)18-10(7-11(15)16)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,15,16)
InChIKeyJFINBPASQXPYFG-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-phenylpropanoic acid?
The IUPAC name of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-phenylpropanoic acid (CID 63099828) is 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-phenylpropanoic acid is Cc1nnc(SC(CC(=O)O)c2ccccc2)o1.
What is the InChIKey of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-phenylpropanoic acid?
The InChIKey is JFINBPASQXPYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-8-13-14-12(17-8)18-10(7-11(15)16)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,15,16).
What are the key properties of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-phenylpropanoic acid?
3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-phenylpropanoic acid has a molecular weight of 264.31 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-phenylpropanoic acid is sourced from PubChem (CID 63099828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).