1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone

C11H9ClN2O2S — CID 66147101

IUPAC1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone
SMILESCC(=O)c1nc(CSc2cccc(Cl)c2)no1
InChIInChI=1S/C11H9ClN2O2S/c1-7(15)11-13-10(14-16-11)6-17-9-4-2-3-8(12)5-9/h2-5H,6H2,1H3
InChIKeyGIIYYASOWNCOSX-UHFFFAOYSA-N
MW268.73 g/mol
LogP3.22
Rot. Bonds4

About 1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone

1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone (PubChem CID 66147101) has the molecular formula C11H9ClN2O2S and a molecular weight of 268.73 g/mol. Its IUPAC name is 1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone
PubChem CID66147101
Molecular FormulaC11H9ClN2O2S
Molecular Weight268.73 g/mol
Exact Mass268.01
IUPAC Name1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone
SMILESCC(=O)c1nc(CSc2cccc(Cl)c2)no1
InChIInChI=1S/C11H9ClN2O2S/c1-7(15)11-13-10(14-16-11)6-17-9-4-2-3-8(12)5-9/h2-5H,6H2,1H3
InChIKeyGIIYYASOWNCOSX-UHFFFAOYSA-N
XLogP3.22
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 66147724
3-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 66147100
3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
CID 66148676
5-(chloromethyl)-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66147011
3-[(3-chlorophenyl)sulfanylmethyl]-N-ethyl-1,2,4-oxadiazol-5-amine
CID 66148538
(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899541
(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909517
N-[[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 66145752
3-[(3-chlorophenyl)sulfanylmethyl]-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 66147845
2-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
CID 66148470
5-chloro-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole
CID 66146272
5-chloro-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66087015

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone?
The IUPAC name of 1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone (CID 66147101) is 1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone?
The canonical SMILES for 1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone is CC(=O)c1nc(CSc2cccc(Cl)c2)no1.
What is the InChIKey of 1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone?
The InChIKey is GIIYYASOWNCOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S/c1-7(15)11-13-10(14-16-11)6-17-9-4-2-3-8(12)5-9/h2-5H,6H2,1H3.
What are the key properties of 1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone?
1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone has a molecular weight of 268.73 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone is sourced from PubChem (CID 66147101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).