2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]pyridine

C12H8ClF3N2S — CID 29048275

IUPAC2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]pyridine
SMILESFC(F)(F)c1ccc(SCc2ccc(Cl)nc2)nc1
InChIInChI=1S/C12H8ClF3N2S/c13-10-3-1-8(5-17-10)7-19-11-4-2-9(6-18-11)12(14,15)16/h1-6H,7H2
InChIKeyMKIIUULLJJTFGV-UHFFFAOYSA-N
MW304.72 g/mol
LogP4.44
Rot. Bonds3

About 2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]pyridine

2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]pyridine (PubChem CID 29048275) has the molecular formula C12H8ClF3N2S and a molecular weight of 304.72 g/mol. Its IUPAC name is 2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]pyridine
PubChem CID29048275
Molecular FormulaC12H8ClF3N2S
Molecular Weight304.72 g/mol
Exact Mass304.00
IUPAC Name2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]pyridine
SMILESFC(F)(F)c1ccc(SCc2ccc(Cl)nc2)nc1
InChIInChI=1S/C12H8ClF3N2S/c13-10-3-1-8(5-17-10)7-19-11-4-2-9(6-18-11)12(14,15)16/h1-6H,7H2
InChIKeyMKIIUULLJJTFGV-UHFFFAOYSA-N
XLogP4.44
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.72
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]pyridine?
The IUPAC name of 2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]pyridine (CID 29048275) is 2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]pyridine.
What is the SMILES notation for 2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]pyridine?
The canonical SMILES for 2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]pyridine is FC(F)(F)c1ccc(SCc2ccc(Cl)nc2)nc1.
What is the InChIKey of 2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]pyridine?
The InChIKey is MKIIUULLJJTFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2S/c13-10-3-1-8(5-17-10)7-19-11-4-2-9(6-18-11)12(14,15)16/h1-6H,7H2.
What are the key properties of 2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]pyridine?
2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]pyridine has a molecular weight of 304.72 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]pyridine is sourced from PubChem (CID 29048275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).