ethyl 3-(4-cyanophenyl)-2-(trifluoromethylsulfanyl)propanoate

C13H12F3NO2S — CID 162538828

IUPACethyl 3-(4-cyanophenyl)-2-(trifluoromethylsulfanyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(C#N)cc1)SC(F)(F)F
InChIInChI=1S/C13H12F3NO2S/c1-2-19-12(18)11(20-13(14,15)16)7-9-3-5-10(8-17)6-4-9/h3-6,11H,2,7H2,1H3
InChIKeySSKNNMJGJWJKPI-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.29
Rot. Bonds5

About ethyl 3-(4-cyanophenyl)-2-(trifluoromethylsulfanyl)propanoate

ethyl 3-(4-cyanophenyl)-2-(trifluoromethylsulfanyl)propanoate (PubChem CID 162538828) has the molecular formula C13H12F3NO2S and a molecular weight of 303.31 g/mol. Its IUPAC name is ethyl 3-(4-cyanophenyl)-2-(trifluoromethylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-cyanophenyl)-2-(trifluoromethylsulfanyl)propanoate
PubChem CID162538828
Molecular FormulaC13H12F3NO2S
Molecular Weight303.31 g/mol
Exact Mass303.05
IUPAC Nameethyl 3-(4-cyanophenyl)-2-(trifluoromethylsulfanyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(C#N)cc1)SC(F)(F)F
InChIInChI=1S/C13H12F3NO2S/c1-2-19-12(18)11(20-13(14,15)16)7-9-3-5-10(8-17)6-4-9/h3-6,11H,2,7H2,1H3
InChIKeySSKNNMJGJWJKPI-UHFFFAOYSA-N
XLogP3.29
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-cyanophenyl)-2-(trifluoromethylsulfanyl)propanoate?
The IUPAC name of ethyl 3-(4-cyanophenyl)-2-(trifluoromethylsulfanyl)propanoate (CID 162538828) is ethyl 3-(4-cyanophenyl)-2-(trifluoromethylsulfanyl)propanoate.
What is the SMILES notation for ethyl 3-(4-cyanophenyl)-2-(trifluoromethylsulfanyl)propanoate?
The canonical SMILES for ethyl 3-(4-cyanophenyl)-2-(trifluoromethylsulfanyl)propanoate is CCOC(=O)C(Cc1ccc(C#N)cc1)SC(F)(F)F.
What is the InChIKey of ethyl 3-(4-cyanophenyl)-2-(trifluoromethylsulfanyl)propanoate?
The InChIKey is SSKNNMJGJWJKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2S/c1-2-19-12(18)11(20-13(14,15)16)7-9-3-5-10(8-17)6-4-9/h3-6,11H,2,7H2,1H3.
What are the key properties of ethyl 3-(4-cyanophenyl)-2-(trifluoromethylsulfanyl)propanoate?
ethyl 3-(4-cyanophenyl)-2-(trifluoromethylsulfanyl)propanoate has a molecular weight of 303.31 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-cyanophenyl)-2-(trifluoromethylsulfanyl)propanoate is sourced from PubChem (CID 162538828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).