2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one

C14H22N2O2S — CID 65141405

IUPAC2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
SMILESCCC(C)SCc1noc(C2CCCCCC2=O)n1
InChIInChI=1S/C14H22N2O2S/c1-3-10(2)19-9-13-15-14(18-16-13)11-7-5-4-6-8-12(11)17/h10-11H,3-9H2,1-2H3
InChIKeyBNBIVJMZNJCLHF-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.72
Rot. Bonds5

About 2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one

2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one (PubChem CID 65141405) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
PubChem CID65141405
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
SMILESCCC(C)SCc1noc(C2CCCCCC2=O)n1
InChIInChI=1S/C14H22N2O2S/c1-3-10(2)19-9-13-15-14(18-16-13)11-7-5-4-6-8-12(11)17/h10-11H,3-9H2,1-2H3
InChIKeyBNBIVJMZNJCLHF-UHFFFAOYSA-N
XLogP3.72
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-propyl-1,2,4-oxadiazol-5-yl)cyclopentan-1-one
CID 63344281
2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 116732527
2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 66064165
2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 116808740
3-(butan-2-ylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 65137538
2-[3-(2,4-dimethylpentan-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 114282134
2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63344730
2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 63345102
2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 116780274
2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 116732745
2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63345144
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propan-1-ol
CID 115659683

Frequently Asked Questions

What is the IUPAC name of 2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The IUPAC name of 2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one (CID 65141405) is 2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one.
What is the SMILES notation for 2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The canonical SMILES for 2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one is CCC(C)SCc1noc(C2CCCCCC2=O)n1.
What is the InChIKey of 2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The InChIKey is BNBIVJMZNJCLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-3-10(2)19-9-13-15-14(18-16-13)11-7-5-4-6-8-12(11)17/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one has a molecular weight of 282.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one is sourced from PubChem (CID 65141405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).