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

C11H16N2O2S — CID 65129428

IUPAC4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESCCSCc1noc(C2CCC(=O)CC2)n1
InChIInChI=1S/C11H16N2O2S/c1-2-16-7-10-12-11(15-13-10)8-3-5-9(14)6-4-8/h8H,2-7H2,1H3
InChIKeyMRTUCAXKNOCXML-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.55
Rot. Bonds4

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

4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (PubChem CID 65129428) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
PubChem CID65129428
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESCCSCc1noc(C2CCC(=O)CC2)n1
InChIInChI=1S/C11H16N2O2S/c1-2-16-7-10-12-11(15-13-10)8-3-5-9(14)6-4-8/h8H,2-7H2,1H3
InChIKeyMRTUCAXKNOCXML-UHFFFAOYSA-N
XLogP2.55
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 65137410
3-(ethylsulfanylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 65131299
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 65129781
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65131053
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 65129910
4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 106815656
3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
CID 103552070
4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
CID 63346585
ethyl 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate
CID 60564844
4-(3-benzyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
CID 55201043
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine
CID 61495568
4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 103150917

Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The IUPAC name of 4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (CID 65129428) is 4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is CCSCc1noc(C2CCC(=O)CC2)n1.
What is the InChIKey of 4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The InChIKey is MRTUCAXKNOCXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-2-16-7-10-12-11(15-13-10)8-3-5-9(14)6-4-8/h8H,2-7H2,1H3.
What are the key properties of 4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one has a molecular weight of 240.33 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is sourced from PubChem (CID 65129428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).