methyl 2-(2-cyano-5-methylcyclohexyl)sulfanylacetate

C11H17NO2S — CID 43618054

IUPACmethyl 2-(2-cyano-5-methylcyclohexyl)sulfanylacetate
SMILESCOC(=O)CSC1CC(C)CCC1C#N
InChIInChI=1S/C11H17NO2S/c1-8-3-4-9(6-12)10(5-8)15-7-11(13)14-2/h8-10H,3-5,7H2,1-2H3
InChIKeyDNXBEAVBKMURBG-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.22
Rot. Bonds3

About methyl 2-(2-cyano-5-methylcyclohexyl)sulfanylacetate

methyl 2-(2-cyano-5-methylcyclohexyl)sulfanylacetate (PubChem CID 43618054) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is methyl 2-(2-cyano-5-methylcyclohexyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-cyano-5-methylcyclohexyl)sulfanylacetate
PubChem CID43618054
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Namemethyl 2-(2-cyano-5-methylcyclohexyl)sulfanylacetate
SMILESCOC(=O)CSC1CC(C)CCC1C#N
InChIInChI=1S/C11H17NO2S/c1-8-3-4-9(6-12)10(5-8)15-7-11(13)14-2/h8-10H,3-5,7H2,1-2H3
InChIKeyDNXBEAVBKMURBG-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
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-methylcyclohexyl)sulfanylacetate?
The IUPAC name of methyl 2-(2-cyano-5-methylcyclohexyl)sulfanylacetate (CID 43618054) is methyl 2-(2-cyano-5-methylcyclohexyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-cyano-5-methylcyclohexyl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-cyano-5-methylcyclohexyl)sulfanylacetate is COC(=O)CSC1CC(C)CCC1C#N.
What is the InChIKey of methyl 2-(2-cyano-5-methylcyclohexyl)sulfanylacetate?
The InChIKey is DNXBEAVBKMURBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-8-3-4-9(6-12)10(5-8)15-7-11(13)14-2/h8-10H,3-5,7H2,1-2H3.
What are the key properties of methyl 2-(2-cyano-5-methylcyclohexyl)sulfanylacetate?
methyl 2-(2-cyano-5-methylcyclohexyl)sulfanylacetate has a molecular weight of 227.33 g/mol, XLogP of 2.22, 3 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-methylcyclohexyl)sulfanylacetate is sourced from PubChem (CID 43618054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).