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

C9H12N2O3S — CID 61496944

IUPAC2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
SMILESCC(SCc1noc(C2CC2)n1)C(=O)O
InChIInChI=1S/C9H12N2O3S/c1-5(9(12)13)15-4-7-10-8(14-11-7)6-2-3-6/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyMAFXJPUGCJNTPV-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.65
Rot. Bonds5

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

2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid (PubChem CID 61496944) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
PubChem CID61496944
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
SMILESCC(SCc1noc(C2CC2)n1)C(=O)O
InChIInChI=1S/C9H12N2O3S/c1-5(9(12)13)15-4-7-10-8(14-11-7)6-2-3-6/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyMAFXJPUGCJNTPV-UHFFFAOYSA-N
XLogP1.65
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid (CID 61496944) is 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid is CC(SCc1noc(C2CC2)n1)C(=O)O.
What is the InChIKey of 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid?
The InChIKey is MAFXJPUGCJNTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-5(9(12)13)15-4-7-10-8(14-11-7)6-2-3-6/h5-6H,2-4H2,1H3,(H,12,13).
What are the key properties of 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid?
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 61496944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).