4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one

C11H18N2O2S — CID 65141558

IUPAC4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCC(C)SCc1noc(CCC(C)=O)n1
InChIInChI=1S/C11H18N2O2S/c1-4-9(3)16-7-10-12-11(15-13-10)6-5-8(2)14/h9H,4-7H2,1-3H3
InChIKeyVTZPMYQNBXLTDX-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.62
Rot. Bonds7

About 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one

4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 65141558) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID65141558
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCC(C)SCc1noc(CCC(C)=O)n1
InChIInChI=1S/C11H18N2O2S/c1-4-9(3)16-7-10-12-11(15-13-10)6-5-8(2)14/h9H,4-7H2,1-3H3
InChIKeyVTZPMYQNBXLTDX-UHFFFAOYSA-N
XLogP2.62
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 65141201
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 65141559
6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 65137052
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 65141561
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 65141155
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine
CID 65140997
ethyl (3S)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoate
CID 96550507
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butan-1-ol
CID 65419245
N-[2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline
CID 65137269
3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 62691705
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-methylpropan-2-amine
CID 65141052
3-(butan-2-ylsulfanylmethyl)-N-ethyl-1,2,4-oxadiazol-5-amine
CID 65141760

Frequently Asked Questions

What is the IUPAC name of 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 65141558) is 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one is CCC(C)SCc1noc(CCC(C)=O)n1.
What is the InChIKey of 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is VTZPMYQNBXLTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-9(3)16-7-10-12-11(15-13-10)6-5-8(2)14/h9H,4-7H2,1-3H3.
What are the key properties of 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 242.34 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 65141558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).