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

C9H12N2O3S — CID 61496977

IUPAC3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1noc(C2CC2)n1
InChIInChI=1S/C9H12N2O3S/c12-8(13)3-4-15-5-7-10-9(14-11-7)6-1-2-6/h6H,1-5H2,(H,12,13)
InChIKeyVGQNWJVUAXEMAB-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.65
Rot. Bonds6

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

3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid (PubChem CID 61496977) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
PubChem CID61496977
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1noc(C2CC2)n1
InChIInChI=1S/C9H12N2O3S/c12-8(13)3-4-15-5-7-10-9(14-11-7)6-1-2-6/h6H,1-5H2,(H,12,13)
InChIKeyVGQNWJVUAXEMAB-UHFFFAOYSA-N
XLogP1.65
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid (CID 61496977) is 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid is O=C(O)CCSCc1noc(C2CC2)n1.
What is the InChIKey of 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid?
The InChIKey is VGQNWJVUAXEMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c12-8(13)3-4-15-5-7-10-9(14-11-7)6-1-2-6/h6H,1-5H2,(H,12,13).
What are the key properties of 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid?
3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 61496977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).