2-(trifluoromethyl)-2,5-dihydropyridine-5-thiol

C6H6F3NS — CID 166834585

IUPAC2-(trifluoromethyl)-2,5-dihydropyridine-5-thiol
SMILESFC(F)(F)C1C=CC(S)C=N1
InChIInChI=1S/C6H6F3NS/c7-6(8,9)5-2-1-4(11)3-10-5/h1-5,11H
InChIKeyZYCWLGCQEBLVRH-UHFFFAOYSA-N
MW181.18 g/mol
LogP1.86
Rot. Bonds

About 2-(trifluoromethyl)-2,5-dihydropyridine-5-thiol

2-(trifluoromethyl)-2,5-dihydropyridine-5-thiol (PubChem CID 166834585) has the molecular formula C6H6F3NS and a molecular weight of 181.18 g/mol. Its IUPAC name is 2-(trifluoromethyl)-2,5-dihydropyridine-5-thiol.

Molecular Properties

Compound Name2-(trifluoromethyl)-2,5-dihydropyridine-5-thiol
PubChem CID166834585
Molecular FormulaC6H6F3NS
Molecular Weight181.18 g/mol
Exact Mass181.02
IUPAC Name2-(trifluoromethyl)-2,5-dihydropyridine-5-thiol
SMILESFC(F)(F)C1C=CC(S)C=N1
InChIInChI=1S/C6H6F3NS/c7-6(8,9)5-2-1-4(11)3-10-5/h1-5,11H
InChIKeyZYCWLGCQEBLVRH-UHFFFAOYSA-N
XLogP1.86
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-2,5-dihydropyridine-5-thiol?
The IUPAC name of 2-(trifluoromethyl)-2,5-dihydropyridine-5-thiol (CID 166834585) is 2-(trifluoromethyl)-2,5-dihydropyridine-5-thiol.
What is the SMILES notation for 2-(trifluoromethyl)-2,5-dihydropyridine-5-thiol?
The canonical SMILES for 2-(trifluoromethyl)-2,5-dihydropyridine-5-thiol is FC(F)(F)C1C=CC(S)C=N1.
What is the InChIKey of 2-(trifluoromethyl)-2,5-dihydropyridine-5-thiol?
The InChIKey is ZYCWLGCQEBLVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NS/c7-6(8,9)5-2-1-4(11)3-10-5/h1-5,11H.
What are the key properties of 2-(trifluoromethyl)-2,5-dihydropyridine-5-thiol?
2-(trifluoromethyl)-2,5-dihydropyridine-5-thiol has a molecular weight of 181.18 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-2,5-dihydropyridine-5-thiol is sourced from PubChem (CID 166834585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).