methyl 3-(2-cyanocyclohexyl)sulfanylpropanoate

C11H17NO2S — CID 43617797

IUPACmethyl 3-(2-cyanocyclohexyl)sulfanylpropanoate
SMILESCOC(=O)CCSC1CCCCC1C#N
InChIInChI=1S/C11H17NO2S/c1-14-11(13)6-7-15-10-5-3-2-4-9(10)8-12/h9-10H,2-7H2,1H3
InChIKeyJXHJGMPPAWKDDH-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.37
Rot. Bonds4

About methyl 3-(2-cyanocyclohexyl)sulfanylpropanoate

methyl 3-(2-cyanocyclohexyl)sulfanylpropanoate (PubChem CID 43617797) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is methyl 3-(2-cyanocyclohexyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-cyanocyclohexyl)sulfanylpropanoate
PubChem CID43617797
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Namemethyl 3-(2-cyanocyclohexyl)sulfanylpropanoate
SMILESCOC(=O)CCSC1CCCCC1C#N
InChIInChI=1S/C11H17NO2S/c1-14-11(13)6-7-15-10-5-3-2-4-9(10)8-12/h9-10H,2-7H2,1H3
InChIKeyJXHJGMPPAWKDDH-UHFFFAOYSA-N
XLogP2.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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 3-(2-cyanocyclohexyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(2-cyanocyclohexyl)sulfanylpropanoate (CID 43617797) is methyl 3-(2-cyanocyclohexyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(2-cyanocyclohexyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(2-cyanocyclohexyl)sulfanylpropanoate is COC(=O)CCSC1CCCCC1C#N.
What is the InChIKey of methyl 3-(2-cyanocyclohexyl)sulfanylpropanoate?
The InChIKey is JXHJGMPPAWKDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-14-11(13)6-7-15-10-5-3-2-4-9(10)8-12/h9-10H,2-7H2,1H3.
What are the key properties of methyl 3-(2-cyanocyclohexyl)sulfanylpropanoate?
methyl 3-(2-cyanocyclohexyl)sulfanylpropanoate has a molecular weight of 227.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyanocyclohexyl)sulfanylpropanoate is sourced from PubChem (CID 43617797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).