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

C14H23NO2S — CID 43617789

IUPACmethyl 3-(2-cyano-5-propylcyclohexyl)sulfanylpropanoate
SMILESCCCC1CCC(C#N)C(SCCC(=O)OC)C1
InChIInChI=1S/C14H23NO2S/c1-3-4-11-5-6-12(10-15)13(9-11)18-8-7-14(16)17-2/h11-13H,3-9H2,1-2H3
InChIKeySALONWSUYOOWPM-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.39
Rot. Bonds6

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

methyl 3-(2-cyano-5-propylcyclohexyl)sulfanylpropanoate (PubChem CID 43617789) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is methyl 3-(2-cyano-5-propylcyclohexyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-cyano-5-propylcyclohexyl)sulfanylpropanoate
PubChem CID43617789
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Namemethyl 3-(2-cyano-5-propylcyclohexyl)sulfanylpropanoate
SMILESCCCC1CCC(C#N)C(SCCC(=O)OC)C1
InChIInChI=1S/C14H23NO2S/c1-3-4-11-5-6-12(10-15)13(9-11)18-8-7-14(16)17-2/h11-13H,3-9H2,1-2H3
InChIKeySALONWSUYOOWPM-UHFFFAOYSA-N
XLogP3.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyano-5-propylcyclohexyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(2-cyano-5-propylcyclohexyl)sulfanylpropanoate (CID 43617789) is methyl 3-(2-cyano-5-propylcyclohexyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(2-cyano-5-propylcyclohexyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(2-cyano-5-propylcyclohexyl)sulfanylpropanoate is CCCC1CCC(C#N)C(SCCC(=O)OC)C1.
What is the InChIKey of methyl 3-(2-cyano-5-propylcyclohexyl)sulfanylpropanoate?
The InChIKey is SALONWSUYOOWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-3-4-11-5-6-12(10-15)13(9-11)18-8-7-14(16)17-2/h11-13H,3-9H2,1-2H3.
What are the key properties of methyl 3-(2-cyano-5-propylcyclohexyl)sulfanylpropanoate?
methyl 3-(2-cyano-5-propylcyclohexyl)sulfanylpropanoate has a molecular weight of 269.41 g/mol, XLogP of 3.39, 6 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-propylcyclohexyl)sulfanylpropanoate is sourced from PubChem (CID 43617789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).