5-[2-(3-chloropropylsulfanyl)ethyl]-2-(trifluoromethyl)pyridine

C11H13ClF3NS — CID 126491230

IUPAC5-[2-(3-chloropropylsulfanyl)ethyl]-2-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(CCSCCCCl)cn1
InChIInChI=1S/C11H13ClF3NS/c12-5-1-6-17-7-4-9-2-3-10(16-8-9)11(13,14)15/h2-3,8H,1,4-7H2
InChIKeyBDXFMUVOXZIUQC-UHFFFAOYSA-N
MW283.75 g/mol
LogP4.01
Rot. Bonds6

About 5-[2-(3-chloropropylsulfanyl)ethyl]-2-(trifluoromethyl)pyridine

5-[2-(3-chloropropylsulfanyl)ethyl]-2-(trifluoromethyl)pyridine (PubChem CID 126491230) has the molecular formula C11H13ClF3NS and a molecular weight of 283.75 g/mol. Its IUPAC name is 5-[2-(3-chloropropylsulfanyl)ethyl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-[2-(3-chloropropylsulfanyl)ethyl]-2-(trifluoromethyl)pyridine
PubChem CID126491230
Molecular FormulaC11H13ClF3NS
Molecular Weight283.75 g/mol
Exact Mass283.04
IUPAC Name5-[2-(3-chloropropylsulfanyl)ethyl]-2-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(CCSCCCCl)cn1
InChIInChI=1S/C11H13ClF3NS/c12-5-1-6-17-7-4-9-2-3-10(16-8-9)11(13,14)15/h2-3,8H,1,4-7H2
InChIKeyBDXFMUVOXZIUQC-UHFFFAOYSA-N
XLogP4.01
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloropropylsulfanyl)ethyl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-[2-(3-chloropropylsulfanyl)ethyl]-2-(trifluoromethyl)pyridine (CID 126491230) is 5-[2-(3-chloropropylsulfanyl)ethyl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-[2-(3-chloropropylsulfanyl)ethyl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-[2-(3-chloropropylsulfanyl)ethyl]-2-(trifluoromethyl)pyridine is FC(F)(F)c1ccc(CCSCCCCl)cn1.
What is the InChIKey of 5-[2-(3-chloropropylsulfanyl)ethyl]-2-(trifluoromethyl)pyridine?
The InChIKey is BDXFMUVOXZIUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NS/c12-5-1-6-17-7-4-9-2-3-10(16-8-9)11(13,14)15/h2-3,8H,1,4-7H2.
What are the key properties of 5-[2-(3-chloropropylsulfanyl)ethyl]-2-(trifluoromethyl)pyridine?
5-[2-(3-chloropropylsulfanyl)ethyl]-2-(trifluoromethyl)pyridine has a molecular weight of 283.75 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloropropylsulfanyl)ethyl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 126491230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).