3-(chloromethyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine

C8H7ClF3NS — CID 90118218

IUPAC3-(chloromethyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine
SMILESFC(F)(F)CSc1ncccc1CCl
InChIInChI=1S/C8H7ClF3NS/c9-4-6-2-1-3-13-7(6)14-5-8(10,11)12/h1-3H,4-5H2
InChIKeySJZLBGRNVSYJRS-UHFFFAOYSA-N
MW241.66 g/mol
LogP3.47
Rot. Bonds3

About 3-(chloromethyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine

3-(chloromethyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine (PubChem CID 90118218) has the molecular formula C8H7ClF3NS and a molecular weight of 241.66 g/mol. Its IUPAC name is 3-(chloromethyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine.

Molecular Properties

Compound Name3-(chloromethyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine
PubChem CID90118218
Molecular FormulaC8H7ClF3NS
Molecular Weight241.66 g/mol
Exact Mass240.99
IUPAC Name3-(chloromethyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine
SMILESFC(F)(F)CSc1ncccc1CCl
InChIInChI=1S/C8H7ClF3NS/c9-4-6-2-1-3-13-7(6)14-5-8(10,11)12/h1-3H,4-5H2
InChIKeySJZLBGRNVSYJRS-UHFFFAOYSA-N
XLogP3.47
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.66
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine?
The IUPAC name of 3-(chloromethyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine (CID 90118218) is 3-(chloromethyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine.
What is the SMILES notation for 3-(chloromethyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine?
The canonical SMILES for 3-(chloromethyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine is FC(F)(F)CSc1ncccc1CCl.
What is the InChIKey of 3-(chloromethyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine?
The InChIKey is SJZLBGRNVSYJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NS/c9-4-6-2-1-3-13-7(6)14-5-8(10,11)12/h1-3H,4-5H2.
What are the key properties of 3-(chloromethyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine?
3-(chloromethyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine has a molecular weight of 241.66 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine is sourced from PubChem (CID 90118218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).