methyl 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylate

C8H8F3NO2S — CID 175964675

IUPACmethyl 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=CNC=C(SC(F)(F)F)C1
InChIInChI=1S/C8H8F3NO2S/c1-14-7(13)5-2-6(4-12-3-5)15-8(9,10)11/h3-4,12H,2H2,1H3
InChIKeyHRZJGWFWFOWIIU-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.13
Rot. Bonds2

About methyl 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylate

methyl 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 175964675) has the molecular formula C8H8F3NO2S and a molecular weight of 239.22 g/mol. Its IUPAC name is methyl 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID175964675
Molecular FormulaC8H8F3NO2S
Molecular Weight239.22 g/mol
Exact Mass239.02
IUPAC Namemethyl 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=CNC=C(SC(F)(F)F)C1
InChIInChI=1S/C8H8F3NO2S/c1-14-7(13)5-2-6(4-12-3-5)15-8(9,10)11/h3-4,12H,2H2,1H3
InChIKeyHRZJGWFWFOWIIU-UHFFFAOYSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylate (CID 175964675) is methyl 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=CNC=C(SC(F)(F)F)C1.
What is the InChIKey of methyl 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is HRZJGWFWFOWIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2S/c1-14-7(13)5-2-6(4-12-3-5)15-8(9,10)11/h3-4,12H,2H2,1H3.
What are the key properties of methyl 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylate?
methyl 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 239.22 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(trifluoromethylsulfanyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 175964675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).