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

C10H16N2O3S — CID 43352518

IUPAC3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
SMILESCC(C)(C)c1nc(CSCCC(=O)O)no1
InChIInChI=1S/C10H16N2O3S/c1-10(2,3)9-11-7(12-15-9)6-16-5-4-8(13)14/h4-6H2,1-3H3,(H,13,14)
InChIKeyXHHFTDOWZRNSKR-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.08
Rot. Bonds5

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

3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid (PubChem CID 43352518) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
PubChem CID43352518
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
SMILESCC(C)(C)c1nc(CSCCC(=O)O)no1
InChIInChI=1S/C10H16N2O3S/c1-10(2,3)9-11-7(12-15-9)6-16-5-4-8(13)14/h4-6H2,1-3H3,(H,13,14)
InChIKeyXHHFTDOWZRNSKR-UHFFFAOYSA-N
XLogP2.08
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.08
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-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid (CID 43352518) is 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid is CC(C)(C)c1nc(CSCCC(=O)O)no1.
What is the InChIKey of 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid?
The InChIKey is XHHFTDOWZRNSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-10(2,3)9-11-7(12-15-9)6-16-5-4-8(13)14/h4-6H2,1-3H3,(H,13,14).
What are the key properties of 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid?
3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid has a molecular weight of 244.32 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 43352518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).