propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

C10H11F2NO2S — CID 55475285

IUPACpropan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1SC(F)F
InChIInChI=1S/C10H11F2NO2S/c1-6(2)15-9(14)7-4-3-5-13-8(7)16-10(11)12/h3-6,10H,1-2H3
InChIKeyPTJDXKFJKRKMJK-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.96
Rot. Bonds4

About propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (PubChem CID 55475285) has the molecular formula C10H11F2NO2S and a molecular weight of 247.27 g/mol. Its IUPAC name is propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
PubChem CID55475285
Molecular FormulaC10H11F2NO2S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Namepropan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1SC(F)F
InChIInChI=1S/C10H11F2NO2S/c1-6(2)15-9(14)7-4-3-5-13-8(7)16-10(11)12/h3-6,10H,1-2H3
InChIKeyPTJDXKFJKRKMJK-UHFFFAOYSA-N
XLogP2.96
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-oxo-2-propan-2-yloxyethyl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55479792
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377683
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377651
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 30711153
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377667
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55476354
dipropan-2-yl pyridine-2,3-dicarboxylate
CID 14745930
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 8653554
[2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 18195043
propan-2-yl 2-propan-2-yloxypyridine-3-carboxylate
CID 121229095
3-phenylpropyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55381287
(1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 8895632

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (CID 55475285) is propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1SC(F)F.
What is the InChIKey of propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The InChIKey is PTJDXKFJKRKMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2S/c1-6(2)15-9(14)7-4-3-5-13-8(7)16-10(11)12/h3-6,10H,1-2H3.
What are the key properties of propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate has a molecular weight of 247.27 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is sourced from PubChem (CID 55475285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).