2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one

C12H20N2O2S — CID 65138258

IUPAC2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
SMILESCCC(=O)C(C)c1nc(CSC(C)(C)C)no1
InChIInChI=1S/C12H20N2O2S/c1-6-9(15)8(2)11-13-10(14-16-11)7-17-12(3,4)5/h8H,6-7H2,1-5H3
InChIKeyLOLWBUXJOKNYGC-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.18
Rot. Bonds5

About 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one

2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one (PubChem CID 65138258) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one.

Molecular Properties

Compound Name2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
PubChem CID65138258
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
SMILESCCC(=O)C(C)c1nc(CSC(C)(C)C)no1
InChIInChI=1S/C12H20N2O2S/c1-6-9(15)8(2)11-13-10(14-16-11)7-17-12(3,4)5/h8H,6-7H2,1-5H3
InChIKeyLOLWBUXJOKNYGC-UHFFFAOYSA-N
XLogP3.18
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
The IUPAC name of 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one (CID 65138258) is 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one.
What is the SMILES notation for 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
The canonical SMILES for 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one is CCC(=O)C(C)c1nc(CSC(C)(C)C)no1.
What is the InChIKey of 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
The InChIKey is LOLWBUXJOKNYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-6-9(15)8(2)11-13-10(14-16-11)7-17-12(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one has a molecular weight of 256.37 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one is sourced from PubChem (CID 65138258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).