methyl 3-(2-cyano-5-methylcyclohexyl)sulfanylpropanoate

C12H19NO2S — CID 43617793

IUPACmethyl 3-(2-cyano-5-methylcyclohexyl)sulfanylpropanoate
SMILESCOC(=O)CCSC1CC(C)CCC1C#N
InChIInChI=1S/C12H19NO2S/c1-9-3-4-10(8-13)11(7-9)16-6-5-12(14)15-2/h9-11H,3-7H2,1-2H3
InChIKeyZHJLNMIIKROVDE-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.61
Rot. Bonds4

About methyl 3-(2-cyano-5-methylcyclohexyl)sulfanylpropanoate

methyl 3-(2-cyano-5-methylcyclohexyl)sulfanylpropanoate (PubChem CID 43617793) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is methyl 3-(2-cyano-5-methylcyclohexyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-cyano-5-methylcyclohexyl)sulfanylpropanoate
PubChem CID43617793
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Namemethyl 3-(2-cyano-5-methylcyclohexyl)sulfanylpropanoate
SMILESCOC(=O)CCSC1CC(C)CCC1C#N
InChIInChI=1S/C12H19NO2S/c1-9-3-4-10(8-13)11(7-9)16-6-5-12(14)15-2/h9-11H,3-7H2,1-2H3
InChIKeyZHJLNMIIKROVDE-UHFFFAOYSA-N
XLogP2.61
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-(2-cyano-5-propylcyclohexyl)sulfanylpropanoate
CID 43617789
Methyl 3-(2-cyano-5-ethylcyclohexyl)sulfanylpropanoate
CID 43617794
Methyl 3-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropanoate
CID 43617795
Methyl 3-(5-tert-butyl-2-cyanocyclohexyl)sulfanylpropanoate
CID 43617796
Methyl 3-(2-cyanocyclohexyl)sulfanylpropanoate
CID 43617797
Methyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate
CID 43618050
Methyl 2-(2-cyano-5-methylcyclohexyl)sulfanylacetate
CID 43618054
Methyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate
CID 43618055
Methyl 2-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylacetate
CID 43618056
Methyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate
CID 43618057
Methyl 2-(2-cyanocyclohexyl)sulfanylacetate
CID 43618058
Ethyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate
CID 43618384

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyano-5-methylcyclohexyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(2-cyano-5-methylcyclohexyl)sulfanylpropanoate (CID 43617793) is methyl 3-(2-cyano-5-methylcyclohexyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(2-cyano-5-methylcyclohexyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(2-cyano-5-methylcyclohexyl)sulfanylpropanoate is COC(=O)CCSC1CC(C)CCC1C#N.
What is the InChIKey of methyl 3-(2-cyano-5-methylcyclohexyl)sulfanylpropanoate?
The InChIKey is ZHJLNMIIKROVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-9-3-4-10(8-13)11(7-9)16-6-5-12(14)15-2/h9-11H,3-7H2,1-2H3.
What are the key properties of methyl 3-(2-cyano-5-methylcyclohexyl)sulfanylpropanoate?
methyl 3-(2-cyano-5-methylcyclohexyl)sulfanylpropanoate has a molecular weight of 241.36 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyano-5-methylcyclohexyl)sulfanylpropanoate is sourced from PubChem (CID 43617793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).