1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one

C8H12N2O2S — CID 65130266

IUPAC1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCCSCc1noc(CC(C)=O)n1
InChIInChI=1S/C8H12N2O2S/c1-3-13-5-7-9-8(12-10-7)4-6(2)11/h3-5H2,1-2H3
InChIKeyLLLLOHFTSIXZIU-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.45
Rot. Bonds5

About 1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one

1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 65130266) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID65130266
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCCSCc1noc(CC(C)=O)n1
InChIInChI=1S/C8H12N2O2S/c1-3-13-5-7-9-8(12-10-7)4-6(2)11/h3-5H2,1-2H3
InChIKeyLLLLOHFTSIXZIU-UHFFFAOYSA-N
XLogP1.45
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 65129486
[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanol
CID 65129843
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65130840
1-(5-ethyl-1,2,4-oxadiazol-3-yl)propan-2-one
CID 12955452
3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methyl-2-phenylpropanoic acid
CID 65131137
3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81072564
5-chloro-3-(ethylsulfanylmethyl)-1,2,4-oxadiazole
CID 65127613
[2-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 81318061
1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
CID 65129726
(2S)-2-amino-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
CID 107773128
2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 65134331
3-(ethylsulfanylmethyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole
CID 65131187

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one (CID 65130266) is 1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one is CCSCc1noc(CC(C)=O)n1.
What is the InChIKey of 1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is LLLLOHFTSIXZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-3-13-5-7-9-8(12-10-7)4-6(2)11/h3-5H2,1-2H3.
What are the key properties of 1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 200.26 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 65130266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).