ethyl 2-[4-[(2-cyanocyclohexyl)methylsulfanyl]phenyl]propanoate

C19H25NO2S — CID 12832497

IUPACethyl 2-[4-[(2-cyanocyclohexyl)methylsulfanyl]phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(SCC2CCCCC2C#N)cc1
InChIInChI=1S/C19H25NO2S/c1-3-22-19(21)14(2)15-8-10-18(11-9-15)23-13-17-7-5-4-6-16(17)12-20/h8-11,14,16-17H,3-7,13H2,1-2H3
InChIKeyHRBUNYJTDRGFBQ-UHFFFAOYSA-N
MW331.48 g/mol
LogP4.78
Rot. Bonds6

About ethyl 2-[4-[(2-cyanocyclohexyl)methylsulfanyl]phenyl]propanoate

ethyl 2-[4-[(2-cyanocyclohexyl)methylsulfanyl]phenyl]propanoate (PubChem CID 12832497) has the molecular formula C19H25NO2S and a molecular weight of 331.48 g/mol. Its IUPAC name is ethyl 2-[4-[(2-cyanocyclohexyl)methylsulfanyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(2-cyanocyclohexyl)methylsulfanyl]phenyl]propanoate
PubChem CID12832497
Molecular FormulaC19H25NO2S
Molecular Weight331.48 g/mol
Exact Mass331.16
IUPAC Nameethyl 2-[4-[(2-cyanocyclohexyl)methylsulfanyl]phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(SCC2CCCCC2C#N)cc1
InChIInChI=1S/C19H25NO2S/c1-3-22-19(21)14(2)15-8-10-18(11-9-15)23-13-17-7-5-4-6-16(17)12-20/h8-11,14,16-17H,3-7,13H2,1-2H3
InChIKeyHRBUNYJTDRGFBQ-UHFFFAOYSA-N
XLogP4.78
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2-cyanocyclohexyl)methylsulfanyl]phenyl]propanoate?
The IUPAC name of ethyl 2-[4-[(2-cyanocyclohexyl)methylsulfanyl]phenyl]propanoate (CID 12832497) is ethyl 2-[4-[(2-cyanocyclohexyl)methylsulfanyl]phenyl]propanoate.
What is the SMILES notation for ethyl 2-[4-[(2-cyanocyclohexyl)methylsulfanyl]phenyl]propanoate?
The canonical SMILES for ethyl 2-[4-[(2-cyanocyclohexyl)methylsulfanyl]phenyl]propanoate is CCOC(=O)C(C)c1ccc(SCC2CCCCC2C#N)cc1.
What is the InChIKey of ethyl 2-[4-[(2-cyanocyclohexyl)methylsulfanyl]phenyl]propanoate?
The InChIKey is HRBUNYJTDRGFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2S/c1-3-22-19(21)14(2)15-8-10-18(11-9-15)23-13-17-7-5-4-6-16(17)12-20/h8-11,14,16-17H,3-7,13H2,1-2H3.
What are the key properties of ethyl 2-[4-[(2-cyanocyclohexyl)methylsulfanyl]phenyl]propanoate?
ethyl 2-[4-[(2-cyanocyclohexyl)methylsulfanyl]phenyl]propanoate has a molecular weight of 331.48 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2-cyanocyclohexyl)methylsulfanyl]phenyl]propanoate is sourced from PubChem (CID 12832497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).