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

C10H16N2O3S — CID 43244882

IUPAC2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
SMILESCC(C)Cc1noc(CSC(C)C(=O)O)n1
InChIInChI=1S/C10H16N2O3S/c1-6(2)4-8-11-9(15-12-8)5-16-7(3)10(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKeyWAOAHXKELXWGLV-UHFFFAOYSA-N
MW244.32 g/mol
LogP1.97
Rot. Bonds6

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

2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid (PubChem CID 43244882) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
PubChem CID43244882
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
SMILESCC(C)Cc1noc(CSC(C)C(=O)O)n1
InChIInChI=1S/C10H16N2O3S/c1-6(2)4-8-11-9(15-12-8)5-16-7(3)10(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKeyWAOAHXKELXWGLV-UHFFFAOYSA-N
XLogP1.97
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid (CID 43244882) is 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid is CC(C)Cc1noc(CSC(C)C(=O)O)n1.
What is the InChIKey of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
The InChIKey is WAOAHXKELXWGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-6(2)4-8-11-9(15-12-8)5-16-7(3)10(13)14/h6-7H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid?
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid has a molecular weight of 244.32 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 43244882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).