3-chloro-5-(trifluoromethyl)-1H-pyridine-2-thione

C6H3ClF3NS — CID 737460

IUPAC3-chloro-5-(trifluoromethyl)-1H-pyridine-2-thione
SMILESFC(F)(F)c1c[nH]c(=S)c(Cl)c1
InChIInChI=1S/C6H3ClF3NS/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12)
InChIKeyTZCNTBWWNBGRFJ-UHFFFAOYSA-N
MW213.61 g/mol
LogP3.42
Rot. Bonds

About 3-chloro-5-(trifluoromethyl)-1H-pyridine-2-thione

3-chloro-5-(trifluoromethyl)-1H-pyridine-2-thione (PubChem CID 737460) has the molecular formula C6H3ClF3NS and a molecular weight of 213.61 g/mol. Its IUPAC name is 3-chloro-5-(trifluoromethyl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name3-chloro-5-(trifluoromethyl)-1H-pyridine-2-thione
PubChem CID737460
Molecular FormulaC6H3ClF3NS
Molecular Weight213.61 g/mol
Exact Mass212.96
IUPAC Name3-chloro-5-(trifluoromethyl)-1H-pyridine-2-thione
SMILESFC(F)(F)c1c[nH]c(=S)c(Cl)c1
InChIInChI=1S/C6H3ClF3NS/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12)
InChIKeyTZCNTBWWNBGRFJ-UHFFFAOYSA-N
XLogP3.42
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.61
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-chloro-5-(trifluoromethyl)-1H-pyridine-2-thione?
The IUPAC name of 3-chloro-5-(trifluoromethyl)-1H-pyridine-2-thione (CID 737460) is 3-chloro-5-(trifluoromethyl)-1H-pyridine-2-thione.
What is the SMILES notation for 3-chloro-5-(trifluoromethyl)-1H-pyridine-2-thione?
The canonical SMILES for 3-chloro-5-(trifluoromethyl)-1H-pyridine-2-thione is FC(F)(F)c1c[nH]c(=S)c(Cl)c1.
What is the InChIKey of 3-chloro-5-(trifluoromethyl)-1H-pyridine-2-thione?
The InChIKey is TZCNTBWWNBGRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClF3NS/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12).
What are the key properties of 3-chloro-5-(trifluoromethyl)-1H-pyridine-2-thione?
3-chloro-5-(trifluoromethyl)-1H-pyridine-2-thione has a molecular weight of 213.61 g/mol, XLogP of 3.42, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(trifluoromethyl)-1H-pyridine-2-thione is sourced from PubChem (CID 737460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).