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

C10H16N2O3S — CID 43169905

IUPAC3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
SMILESCC(C)Cc1nc(CSCCC(=O)O)no1
InChIInChI=1S/C10H16N2O3S/c1-7(2)5-9-11-8(12-15-9)6-16-4-3-10(13)14/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeySSIPDNGOQWRANW-UHFFFAOYSA-N
MW244.32 g/mol
LogP1.98
Rot. Bonds7

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

3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid (PubChem CID 43169905) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
PubChem CID43169905
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
SMILESCC(C)Cc1nc(CSCCC(=O)O)no1
InChIInChI=1S/C10H16N2O3S/c1-7(2)5-9-11-8(12-15-9)6-16-4-3-10(13)14/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeySSIPDNGOQWRANW-UHFFFAOYSA-N
XLogP1.98
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 51.98
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-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid (CID 43169905) is 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid is CC(C)Cc1nc(CSCCC(=O)O)no1.
What is the InChIKey of 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
The InChIKey is SSIPDNGOQWRANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-7(2)5-9-11-8(12-15-9)6-16-4-3-10(13)14/h7H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid has a molecular weight of 244.32 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 43169905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).