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

C11H18N2O3S — CID 66137827

IUPAC3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1nc(C(C)(C)C)no1
InChIInChI=1S/C11H18N2O3S/c1-7(5-9(14)15)17-6-8-12-10(13-16-8)11(2,3)4/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyPZLHMSNNWHICDG-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.46
Rot. Bonds5

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

3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid (PubChem CID 66137827) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
PubChem CID66137827
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1nc(C(C)(C)C)no1
InChIInChI=1S/C11H18N2O3S/c1-7(5-9(14)15)17-6-8-12-10(13-16-8)11(2,3)4/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyPZLHMSNNWHICDG-UHFFFAOYSA-N
XLogP2.46
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine
CID 66230933
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-cyclopropylpropanamide
CID 47321486
2-amino-4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
CID 54933433
5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentanoic acid
CID 43446819
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-methylpropan-1-amine
CID 66225179
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]acetic acid
CID 43442635
3-tert-butyl-5-[[(2R)-2-methyl-3-methylsulfonylpropyl]sulfanylmethyl]-1,2,4-oxadiazole
CID 97320417
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoic acid
CID 55007298
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
CID 43466334
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol
CID 66113411
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl-ethylamino]-2-methylpropanoic acid
CID 62852602
2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]propanoic acid
CID 116684185

Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid (CID 66137827) is 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid is CC(CC(=O)O)SCc1nc(C(C)(C)C)no1.
What is the InChIKey of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid?
The InChIKey is PZLHMSNNWHICDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-7(5-9(14)15)17-6-8-12-10(13-16-8)11(2,3)4/h7H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid?
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid has a molecular weight of 258.34 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 66137827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).