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

C13H20N2O2S — CID 65137410

IUPAC4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESCC(C)CSCc1noc(C2CCC(=O)CC2)n1
InChIInChI=1S/C13H20N2O2S/c1-9(2)7-18-8-12-14-13(17-15-12)10-3-5-11(16)6-4-10/h9-10H,3-8H2,1-2H3
InChIKeyJODYIYSNQXIPOS-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.19
Rot. Bonds5

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

4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (PubChem CID 65137410) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
PubChem CID65137410
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESCC(C)CSCc1noc(C2CCC(=O)CC2)n1
InChIInChI=1S/C13H20N2O2S/c1-9(2)7-18-8-12-14-13(17-15-12)10-3-5-11(16)6-4-10/h9-10H,3-8H2,1-2H3
InChIKeyJODYIYSNQXIPOS-UHFFFAOYSA-N
XLogP3.19
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 65129428
N-methyl-4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65137412
3-(2-methylpropylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 65138278
2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 65136880
4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 106815656
4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
CID 63346585
5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole
CID 104899238
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
3-(2-methylpropylsulfanylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole
CID 65138324
3-(ethylsulfanylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 65131299
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propan-1-ol
CID 115659683

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The IUPAC name of 4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (CID 65137410) is 4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is CC(C)CSCc1noc(C2CCC(=O)CC2)n1.
What is the InChIKey of 4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The InChIKey is JODYIYSNQXIPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9(2)7-18-8-12-14-13(17-15-12)10-3-5-11(16)6-4-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one has a molecular weight of 268.38 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is sourced from PubChem (CID 65137410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).