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

C12H12N2O3S — CID 6472818

IUPAC3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C12H12N2O3S/c15-11(16)6-7-18-12-14-13-10(17-12)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
InChIKeyAYKDASWNEUFVRH-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.23
Rot. Bonds6

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

3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid (PubChem CID 6472818) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid
PubChem CID6472818
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C12H12N2O3S/c15-11(16)6-7-18-12-14-13-10(17-12)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
InChIKeyAYKDASWNEUFVRH-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid (CID 6472818) is 3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid is O=C(O)CCSc1nnc(Cc2ccccc2)o1.
What is the InChIKey of 3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is AYKDASWNEUFVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c15-11(16)6-7-18-12-14-13-10(17-12)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16).
What are the key properties of 3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid?
3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 264.31 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 6472818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).