5-methyl-1-[3-(trifluoromethyl)phenyl]pyridine-2-thione

C13H10F3NS — CID 18439312

IUPAC5-methyl-1-[3-(trifluoromethyl)phenyl]pyridine-2-thione
SMILESCc1ccc(=S)n(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C13H10F3NS/c1-9-5-6-12(18)17(8-9)11-4-2-3-10(7-11)13(14,15)16/h2-8H,1H3
InChIKeyVPDGATCLTPVSAY-UHFFFAOYSA-N
MW269.29 g/mol
LogP4.53
Rot. Bonds1

About 5-methyl-1-[3-(trifluoromethyl)phenyl]pyridine-2-thione

5-methyl-1-[3-(trifluoromethyl)phenyl]pyridine-2-thione (PubChem CID 18439312) has the molecular formula C13H10F3NS and a molecular weight of 269.29 g/mol. Its IUPAC name is 5-methyl-1-[3-(trifluoromethyl)phenyl]pyridine-2-thione.

Molecular Properties

Compound Name5-methyl-1-[3-(trifluoromethyl)phenyl]pyridine-2-thione
PubChem CID18439312
Molecular FormulaC13H10F3NS
Molecular Weight269.29 g/mol
Exact Mass269.05
IUPAC Name5-methyl-1-[3-(trifluoromethyl)phenyl]pyridine-2-thione
SMILESCc1ccc(=S)n(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C13H10F3NS/c1-9-5-6-12(18)17(8-9)11-4-2-3-10(7-11)13(14,15)16/h2-8H,1H3
InChIKeyVPDGATCLTPVSAY-UHFFFAOYSA-N
XLogP4.53
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[3-(trifluoromethyl)phenyl]pyridine-2-thione?
The IUPAC name of 5-methyl-1-[3-(trifluoromethyl)phenyl]pyridine-2-thione (CID 18439312) is 5-methyl-1-[3-(trifluoromethyl)phenyl]pyridine-2-thione.
What is the SMILES notation for 5-methyl-1-[3-(trifluoromethyl)phenyl]pyridine-2-thione?
The canonical SMILES for 5-methyl-1-[3-(trifluoromethyl)phenyl]pyridine-2-thione is Cc1ccc(=S)n(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-methyl-1-[3-(trifluoromethyl)phenyl]pyridine-2-thione?
The InChIKey is VPDGATCLTPVSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NS/c1-9-5-6-12(18)17(8-9)11-4-2-3-10(7-11)13(14,15)16/h2-8H,1H3.
What are the key properties of 5-methyl-1-[3-(trifluoromethyl)phenyl]pyridine-2-thione?
5-methyl-1-[3-(trifluoromethyl)phenyl]pyridine-2-thione has a molecular weight of 269.29 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[3-(trifluoromethyl)phenyl]pyridine-2-thione is sourced from PubChem (CID 18439312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).