methyl 2-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylacetate

C15H25NO2S — CID 43618056

IUPACmethyl 2-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylacetate
SMILESCCC(C)(C)C1CCC(C#N)C(SCC(=O)OC)C1
InChIInChI=1S/C15H25NO2S/c1-5-15(2,3)12-7-6-11(9-16)13(8-12)19-10-14(17)18-4/h11-13H,5-8,10H2,1-4H3
InChIKeyCZIUDZBSDYBCGQ-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.64
Rot. Bonds5

About methyl 2-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylacetate

methyl 2-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylacetate (PubChem CID 43618056) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is methyl 2-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylacetate
PubChem CID43618056
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Namemethyl 2-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylacetate
SMILESCCC(C)(C)C1CCC(C#N)C(SCC(=O)OC)C1
InChIInChI=1S/C15H25NO2S/c1-5-15(2,3)12-7-6-11(9-16)13(8-12)19-10-14(17)18-4/h11-13H,5-8,10H2,1-4H3
InChIKeyCZIUDZBSDYBCGQ-UHFFFAOYSA-N
XLogP3.64
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylacetate (CID 43618056) is methyl 2-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylacetate is CCC(C)(C)C1CCC(C#N)C(SCC(=O)OC)C1.
What is the InChIKey of methyl 2-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylacetate?
The InChIKey is CZIUDZBSDYBCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-5-15(2,3)12-7-6-11(9-16)13(8-12)19-10-14(17)18-4/h11-13H,5-8,10H2,1-4H3.
What are the key properties of methyl 2-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylacetate?
methyl 2-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylacetate has a molecular weight of 283.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylacetate is sourced from PubChem (CID 43618056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).