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

C9H14N2O3S — CID 61495421

IUPAC3-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
SMILESCCCc1nc(CSCCC(=O)O)no1
InChIInChI=1S/C9H14N2O3S/c1-2-3-8-10-7(11-14-8)6-15-5-4-9(12)13/h2-6H2,1H3,(H,12,13)
InChIKeyZSAJNDSQUWWDCX-UHFFFAOYSA-N
MW230.29 g/mol
LogP1.73
Rot. Bonds7

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

3-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid (PubChem CID 61495421) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 3-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
PubChem CID61495421
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name3-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
SMILESCCCc1nc(CSCCC(=O)O)no1
InChIInChI=1S/C9H14N2O3S/c1-2-3-8-10-7(11-14-8)6-15-5-4-9(12)13/h2-6H2,1H3,(H,12,13)
InChIKeyZSAJNDSQUWWDCX-UHFFFAOYSA-N
XLogP1.73
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 51.73
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-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid (CID 61495421) is 3-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid is CCCc1nc(CSCCC(=O)O)no1.
What is the InChIKey of 3-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid?
The InChIKey is ZSAJNDSQUWWDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-2-3-8-10-7(11-14-8)6-15-5-4-9(12)13/h2-6H2,1H3,(H,12,13).
What are the key properties of 3-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid?
3-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid has a molecular weight of 230.29 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 61495421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).