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

C16H24N2O2S — CID 106482965

IUPAC2-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one
SMILESO=C1CCCCC1Cc1nc(CSC2CCCCC2)no1
InChIInChI=1S/C16H24N2O2S/c19-14-9-5-4-6-12(14)10-16-17-15(18-20-16)11-21-13-7-2-1-3-8-13/h12-13H,1-11H2
InChIKeyPJCBGKKLBNHDRV-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.94
Rot. Bonds5

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

2-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one (PubChem CID 106482965) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one
PubChem CID106482965
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one
SMILESO=C1CCCCC1Cc1nc(CSC2CCCCC2)no1
InChIInChI=1S/C16H24N2O2S/c19-14-9-5-4-6-12(14)10-16-17-15(18-20-16)11-21-13-7-2-1-3-8-13/h12-13H,1-11H2
InChIKeyPJCBGKKLBNHDRV-UHFFFAOYSA-N
XLogP3.94
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one
CID 106482959
2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one
CID 106482940
5-(azetidin-3-ylmethyl)-3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazole
CID 65139664
[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65141214
2-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one
CID 106483053
2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]cyclohexan-1-one
CID 106482898
3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
CID 65144227
5-(3-chloropropyl)-3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazole
CID 65141260
2-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one
CID 107924454
N-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 65140557
4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65139161
3-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
CID 65140245

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one?
The IUPAC name of 2-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one (CID 106482965) is 2-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one.
What is the SMILES notation for 2-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one?
The canonical SMILES for 2-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one is O=C1CCCCC1Cc1nc(CSC2CCCCC2)no1.
What is the InChIKey of 2-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one?
The InChIKey is PJCBGKKLBNHDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c19-14-9-5-4-6-12(14)10-16-17-15(18-20-16)11-21-13-7-2-1-3-8-13/h12-13H,1-11H2.
What are the key properties of 2-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one?
2-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one has a molecular weight of 308.45 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one is sourced from PubChem (CID 106482965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).