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

C13H18N2O2S2 — CID 113299892

IUPAC2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESCC1SCCSC1c1noc(C2CCCCC2=O)n1
InChIInChI=1S/C13H18N2O2S2/c1-8-11(19-7-6-18-8)12-14-13(17-15-12)9-4-2-3-5-10(9)16/h8-9,11H,2-7H2,1H3
InChIKeyZMWWEPSIFNBJCN-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.21
Rot. Bonds2

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

2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (PubChem CID 113299892) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
PubChem CID113299892
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESCC1SCCSC1c1noc(C2CCCCC2=O)n1
InChIInChI=1S/C13H18N2O2S2/c1-8-11(19-7-6-18-8)12-14-13(17-15-12)9-4-2-3-5-10(9)16/h8-9,11H,2-7H2,1H3
InChIKeyZMWWEPSIFNBJCN-UHFFFAOYSA-N
XLogP3.21
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one with MolForge

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Related Compounds

2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 80639037
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 103346896
2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 79965609
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 115389023
cis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 114173548
[4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 104963876
5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689940
2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 116808740
2-[3-(2,4-dimethylpentan-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 114282134
2-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483591
5-(2,3-dihydro-1H-indol-2-yl)-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 115384981
5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 104899275

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The IUPAC name of 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (CID 113299892) is 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The canonical SMILES for 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is CC1SCCSC1c1noc(C2CCCCC2=O)n1.
What is the InChIKey of 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The InChIKey is ZMWWEPSIFNBJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-8-11(19-7-6-18-8)12-14-13(17-15-12)9-4-2-3-5-10(9)16/h8-9,11H,2-7H2,1H3.
What are the key properties of 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one has a molecular weight of 298.43 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is sourced from PubChem (CID 113299892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).