3-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine

C13H8Cl2F3NS — CID 2744942

IUPAC3-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cnc(SCc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C13H8Cl2F3NS/c14-10-3-1-8(2-4-10)7-20-12-11(15)5-9(6-19-12)13(16,17)18/h1-6H,7H2
InChIKeyHSHVRDAJJLJVAA-UHFFFAOYSA-N
MW338.18 g/mol
LogP5.70
Rot. Bonds3

About 3-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine

3-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine (PubChem CID 2744942) has the molecular formula C13H8Cl2F3NS and a molecular weight of 338.18 g/mol. Its IUPAC name is 3-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
PubChem CID2744942
Molecular FormulaC13H8Cl2F3NS
Molecular Weight338.18 g/mol
Exact Mass336.97
IUPAC Name3-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cnc(SCc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C13H8Cl2F3NS/c14-10-3-1-8(2-4-10)7-20-12-11(15)5-9(6-19-12)13(16,17)18/h1-6H,7H2
InChIKeyHSHVRDAJJLJVAA-UHFFFAOYSA-N
XLogP5.70
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.18
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 2744944
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride
CID 43810441
3-chloro-2-ethylsulfanyl-5-(trifluoromethyl)pyridine
CID 112776146
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-fluorobenzonitrile
CID 112806310
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropan-2-ol
CID 86777244
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 8850174
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 2388407
3-chloro-2-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 1473940
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanimidamide;hydrochloride
CID 138111368
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 154794042
2-chloro-6-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine
CID 102716369
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]isoindole-1,3-dione
CID 8852189

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine (CID 2744942) is 3-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine is FC(F)(F)c1cnc(SCc2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The InChIKey is HSHVRDAJJLJVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F3NS/c14-10-3-1-8(2-4-10)7-20-12-11(15)5-9(6-19-12)13(16,17)18/h1-6H,7H2.
What are the key properties of 3-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
3-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine has a molecular weight of 338.18 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 2744942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).