3-benzylsulfanyl-5-chloro-2-(2,2-difluoro-3-methylbut-3-enoxy)pyridine

C17H16ClF2NOS — CID 164594069

IUPAC3-benzylsulfanyl-5-chloro-2-(2,2-difluoro-3-methylbut-3-enoxy)pyridine
SMILESC=C(C)C(F)(F)COc1ncc(Cl)cc1SCc1ccccc1
InChIInChI=1S/C17H16ClF2NOS/c1-12(2)17(19,20)11-22-16-15(8-14(18)9-21-16)23-10-13-6-4-3-5-7-13/h3-9H,1,10-11H2,2H3
InChIKeyNGJVPTUZRXZMIG-UHFFFAOYSA-N
MW355.84 g/mol
LogP5.62
Rot. Bonds7

About 3-benzylsulfanyl-5-chloro-2-(2,2-difluoro-3-methylbut-3-enoxy)pyridine

3-benzylsulfanyl-5-chloro-2-(2,2-difluoro-3-methylbut-3-enoxy)pyridine (PubChem CID 164594069) has the molecular formula C17H16ClF2NOS and a molecular weight of 355.84 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-chloro-2-(2,2-difluoro-3-methylbut-3-enoxy)pyridine.

Molecular Properties

Compound Name3-benzylsulfanyl-5-chloro-2-(2,2-difluoro-3-methylbut-3-enoxy)pyridine
PubChem CID164594069
Molecular FormulaC17H16ClF2NOS
Molecular Weight355.84 g/mol
Exact Mass355.06
IUPAC Name3-benzylsulfanyl-5-chloro-2-(2,2-difluoro-3-methylbut-3-enoxy)pyridine
SMILESC=C(C)C(F)(F)COc1ncc(Cl)cc1SCc1ccccc1
InChIInChI=1S/C17H16ClF2NOS/c1-12(2)17(19,20)11-22-16-15(8-14(18)9-21-16)23-10-13-6-4-3-5-7-13/h3-9H,1,10-11H2,2H3
InChIKeyNGJVPTUZRXZMIG-UHFFFAOYSA-N
XLogP5.62
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.84
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2H-Pyrano(2,3-b)pyridine, 6-(butylthio)-2-(3,4-dichlorophenyl)-3,4-dihydro-
CID 514905
2-(4-Chloro-benzyloxy)-3-(4-methanesulfonyl-phenyl)-5-trifluoromethyl-pyridine
CID 44292819
3-[(E)-2-(2-chlorophenyl)ethenyl]sulfonyl-2-methoxypyridine
CID 172439538
3-Chloro-5-ethylsulfanyl-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]pyridine
CID 57389163
[7-[(3-Chloro-2-pyridinyl)oxy]-2,2-difluoroheptyl] 4-methylbenzenesulfonate
CID 177850212
3-Chloro-2-[2-(methylsulfonyl)phenoxy]-5-(trifluoromethyl)pyridine
CID 1473931
S-butyl 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanethioate
CID 13390056
[3-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxythiophen-2-yl]methanethiol
CID 20623602
5-[2-(3-Chloro-5-trifluoromethyl-2-pyridyloxymethyl)-alpha-methoxybenzyl]-3-methylthiazole
CID 21840894
3-Chloro-2-(4-methoxy-2-methylphenyl)sulfanyl-5-(trifluoromethyl)pyridine
CID 22450292
3-Chloro-2-(4-methoxy-3-methylphenyl)sulfanyl-5-(trifluoromethyl)pyridine
CID 22450298
3-Chloro-4-[fluoro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylsulfanylpyridine
CID 57389161

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-chloro-2-(2,2-difluoro-3-methylbut-3-enoxy)pyridine?
The IUPAC name of 3-benzylsulfanyl-5-chloro-2-(2,2-difluoro-3-methylbut-3-enoxy)pyridine (CID 164594069) is 3-benzylsulfanyl-5-chloro-2-(2,2-difluoro-3-methylbut-3-enoxy)pyridine.
What is the SMILES notation for 3-benzylsulfanyl-5-chloro-2-(2,2-difluoro-3-methylbut-3-enoxy)pyridine?
The canonical SMILES for 3-benzylsulfanyl-5-chloro-2-(2,2-difluoro-3-methylbut-3-enoxy)pyridine is C=C(C)C(F)(F)COc1ncc(Cl)cc1SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-5-chloro-2-(2,2-difluoro-3-methylbut-3-enoxy)pyridine?
The InChIKey is NGJVPTUZRXZMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2NOS/c1-12(2)17(19,20)11-22-16-15(8-14(18)9-21-16)23-10-13-6-4-3-5-7-13/h3-9H,1,10-11H2,2H3.
What are the key properties of 3-benzylsulfanyl-5-chloro-2-(2,2-difluoro-3-methylbut-3-enoxy)pyridine?
3-benzylsulfanyl-5-chloro-2-(2,2-difluoro-3-methylbut-3-enoxy)pyridine has a molecular weight of 355.84 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-chloro-2-(2,2-difluoro-3-methylbut-3-enoxy)pyridine is sourced from PubChem (CID 164594069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).