methyl 2-(2-cyanocycloheptyl)sulfanylacetate

C11H17NO2S — CID 43618052

IUPACmethyl 2-(2-cyanocycloheptyl)sulfanylacetate
SMILESCOC(=O)CSC1CCCCCC1C#N
InChIInChI=1S/C11H17NO2S/c1-14-11(13)8-15-10-6-4-2-3-5-9(10)7-12/h9-10H,2-6,8H2,1H3
InChIKeyFQWPJAOQWXDKMH-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.37
Rot. Bonds3

About methyl 2-(2-cyanocycloheptyl)sulfanylacetate

methyl 2-(2-cyanocycloheptyl)sulfanylacetate (PubChem CID 43618052) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is methyl 2-(2-cyanocycloheptyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-cyanocycloheptyl)sulfanylacetate
PubChem CID43618052
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Namemethyl 2-(2-cyanocycloheptyl)sulfanylacetate
SMILESCOC(=O)CSC1CCCCCC1C#N
InChIInChI=1S/C11H17NO2S/c1-14-11(13)8-15-10-6-4-2-3-5-9(10)7-12/h9-10H,2-6,8H2,1H3
InChIKeyFQWPJAOQWXDKMH-UHFFFAOYSA-N
XLogP2.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyanocycloheptyl)sulfanylacetate?
The IUPAC name of methyl 2-(2-cyanocycloheptyl)sulfanylacetate (CID 43618052) is methyl 2-(2-cyanocycloheptyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-cyanocycloheptyl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-cyanocycloheptyl)sulfanylacetate is COC(=O)CSC1CCCCCC1C#N.
What is the InChIKey of methyl 2-(2-cyanocycloheptyl)sulfanylacetate?
The InChIKey is FQWPJAOQWXDKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-14-11(13)8-15-10-6-4-2-3-5-9(10)7-12/h9-10H,2-6,8H2,1H3.
What are the key properties of methyl 2-(2-cyanocycloheptyl)sulfanylacetate?
methyl 2-(2-cyanocycloheptyl)sulfanylacetate has a molecular weight of 227.33 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyanocycloheptyl)sulfanylacetate is sourced from PubChem (CID 43618052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).