2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one

C15H22N2O2S2 — CID 103346896

IUPAC2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
SMILESCC1SCC(c2noc(C3CCCCCC3=O)n2)SC1C
InChIInChI=1S/C15H22N2O2S2/c1-9-10(2)21-13(8-20-9)14-16-15(19-17-14)11-6-4-3-5-7-12(11)18/h9-11,13H,3-8H2,1-2H3
InChIKeyLHIUYPHVELKLJG-UHFFFAOYSA-N
MW326.49 g/mol
LogP3.98
Rot. Bonds2

About 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one

2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one (PubChem CID 103346896) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
PubChem CID103346896
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
SMILESCC1SCC(c2noc(C3CCCCCC3=O)n2)SC1C
InChIInChI=1S/C15H22N2O2S2/c1-9-10(2)21-13(8-20-9)14-16-15(19-17-14)11-6-4-3-5-7-12(11)18/h9-11,13H,3-8H2,1-2H3
InChIKeyLHIUYPHVELKLJG-UHFFFAOYSA-N
XLogP3.98
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The IUPAC name of 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one (CID 103346896) is 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one.
What is the SMILES notation for 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The canonical SMILES for 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one is CC1SCC(c2noc(C3CCCCCC3=O)n2)SC1C.
What is the InChIKey of 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The InChIKey is LHIUYPHVELKLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-9-10(2)21-13(8-20-9)14-16-15(19-17-14)11-6-4-3-5-7-12(11)18/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one has a molecular weight of 326.49 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one is sourced from PubChem (CID 103346896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).