3-[(2S)-3,3-dimethylbutan-2-yl]-1,2,4-oxadiazole

C8H14N2O — CID 59539680

IUPAC3-[(2S)-3,3-dimethylbutan-2-yl]-1,2,4-oxadiazole
SMILESC[C@H](c1ncon1)C(C)(C)C
InChIInChI=1S/C8H14N2O/c1-6(8(2,3)4)7-9-5-11-10-7/h5-6H,1-4H3/t6-/m1/s1
InChIKeyDJXLAGHJCOUKHK-ZCFIWIBFSA-N
MW154.21 g/mol
LogP2.22
Rot. Bonds1

About 3-[(2S)-3,3-dimethylbutan-2-yl]-1,2,4-oxadiazole

3-[(2S)-3,3-dimethylbutan-2-yl]-1,2,4-oxadiazole (PubChem CID 59539680) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-[(2S)-3,3-dimethylbutan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2S)-3,3-dimethylbutan-2-yl]-1,2,4-oxadiazole
PubChem CID59539680
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name3-[(2S)-3,3-dimethylbutan-2-yl]-1,2,4-oxadiazole
SMILESC[C@H](c1ncon1)C(C)(C)C
InChIInChI=1S/C8H14N2O/c1-6(8(2,3)4)7-9-5-11-10-7/h5-6H,1-4H3/t6-/m1/s1
InChIKeyDJXLAGHJCOUKHK-ZCFIWIBFSA-N
XLogP2.22
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3,3-dimethylbutan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(2S)-3,3-dimethylbutan-2-yl]-1,2,4-oxadiazole (CID 59539680) is 3-[(2S)-3,3-dimethylbutan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2S)-3,3-dimethylbutan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2S)-3,3-dimethylbutan-2-yl]-1,2,4-oxadiazole is C[C@H](c1ncon1)C(C)(C)C.
What is the InChIKey of 3-[(2S)-3,3-dimethylbutan-2-yl]-1,2,4-oxadiazole?
The InChIKey is DJXLAGHJCOUKHK-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H14N2O/c1-6(8(2,3)4)7-9-5-11-10-7/h5-6H,1-4H3/t6-/m1/s1.
What are the key properties of 3-[(2S)-3,3-dimethylbutan-2-yl]-1,2,4-oxadiazole?
3-[(2S)-3,3-dimethylbutan-2-yl]-1,2,4-oxadiazole has a molecular weight of 154.21 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3,3-dimethylbutan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 59539680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).