3-phenylpropyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

C16H15F2NO2S — CID 55381287

IUPAC3-phenylpropyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESO=C(OCCCc1ccccc1)c1cccnc1SC(F)F
InChIInChI=1S/C16H15F2NO2S/c17-16(18)22-14-13(9-4-10-19-14)15(20)21-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10,16H,5,8,11H2
InChIKeyWKYYVGDNOCPXBJ-UHFFFAOYSA-N
MW323.36 g/mol
LogP4.19
Rot. Bonds7

About 3-phenylpropyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

3-phenylpropyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (PubChem CID 55381287) has the molecular formula C16H15F2NO2S and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-phenylpropyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
PubChem CID55381287
Molecular FormulaC16H15F2NO2S
Molecular Weight323.36 g/mol
Exact Mass323.08
IUPAC Name3-phenylpropyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESO=C(OCCCc1ccccc1)c1cccnc1SC(F)F
InChIInChI=1S/C16H15F2NO2S/c17-16(18)22-14-13(9-4-10-19-14)15(20)21-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10,16H,5,8,11H2
InChIKeyWKYYVGDNOCPXBJ-UHFFFAOYSA-N
XLogP4.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 8895632
(2-oxo-2-propan-2-yloxyethyl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55479792
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 9490899
propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55475285
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55476354
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377637
[2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 18195043
[2-(difluoromethylsulfanyl)-3-pyridinyl]-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 55479260
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 9490905
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 30432250
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377651
1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate
CID 6422370

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The IUPAC name of 3-phenylpropyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (CID 55381287) is 3-phenylpropyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.
What is the SMILES notation for 3-phenylpropyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The canonical SMILES for 3-phenylpropyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is O=C(OCCCc1ccccc1)c1cccnc1SC(F)F.
What is the InChIKey of 3-phenylpropyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The InChIKey is WKYYVGDNOCPXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2S/c17-16(18)22-14-13(9-4-10-19-14)15(20)21-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10,16H,5,8,11H2.
What are the key properties of 3-phenylpropyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
3-phenylpropyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate has a molecular weight of 323.36 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is sourced from PubChem (CID 55381287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).