2,3-dimethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid

C11H18N2O3S — CID 62692124

IUPAC2,3-dimethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
SMILESCSCc1noc(CC(C)(C(=O)O)C(C)C)n1
InChIInChI=1S/C11H18N2O3S/c1-7(2)11(3,10(14)15)5-9-12-8(6-17-4)13-16-9/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyUCMQFHRBXBDQGD-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.22
Rot. Bonds6

About 2,3-dimethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid

2,3-dimethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid (PubChem CID 62692124) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2,3-dimethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
PubChem CID62692124
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name2,3-dimethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
SMILESCSCc1noc(CC(C)(C(=O)O)C(C)C)n1
InChIInChI=1S/C11H18N2O3S/c1-7(2)11(3,10(14)15)5-9-12-8(6-17-4)13-16-9/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyUCMQFHRBXBDQGD-UHFFFAOYSA-N
XLogP2.22
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
The IUPAC name of 2,3-dimethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid (CID 62692124) is 2,3-dimethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid.
What is the SMILES notation for 2,3-dimethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
The canonical SMILES for 2,3-dimethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid is CSCc1noc(CC(C)(C(=O)O)C(C)C)n1.
What is the InChIKey of 2,3-dimethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
The InChIKey is UCMQFHRBXBDQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-7(2)11(3,10(14)15)5-9-12-8(6-17-4)13-16-9/h7H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 2,3-dimethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
2,3-dimethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid has a molecular weight of 258.34 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid is sourced from PubChem (CID 62692124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).