5-(trifluoromethyl)pyridine-3-thiolate

C6H3F3NS- — CID 165348790

IUPAC5-(trifluoromethyl)pyridine-3-thiolate
SMILESFC(F)(F)c1cncc([S-])c1
InChIInChI=1S/C6H4F3NS/c7-6(8,9)4-1-5(11)3-10-2-4/h1-3,11H/p-1
InChIKeyLPRVFDCNMQGBIO-UHFFFAOYSA-M
MW178.16 g/mol
LogP2.01
Rot. Bonds

About 5-(trifluoromethyl)pyridine-3-thiolate

5-(trifluoromethyl)pyridine-3-thiolate (PubChem CID 165348790) has the molecular formula C6H3F3NS- and a molecular weight of 178.16 g/mol. Its IUPAC name is 5-(trifluoromethyl)pyridine-3-thiolate.

Molecular Properties

Compound Name5-(trifluoromethyl)pyridine-3-thiolate
PubChem CID165348790
Molecular FormulaC6H3F3NS-
Molecular Weight178.16 g/mol
Exact Mass177.99
IUPAC Name5-(trifluoromethyl)pyridine-3-thiolate
SMILESFC(F)(F)c1cncc([S-])c1
InChIInChI=1S/C6H4F3NS/c7-6(8,9)4-1-5(11)3-10-2-4/h1-3,11H/p-1
InChIKeyLPRVFDCNMQGBIO-UHFFFAOYSA-M
XLogP2.01
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)pyridine-3-thiolate?
The IUPAC name of 5-(trifluoromethyl)pyridine-3-thiolate (CID 165348790) is 5-(trifluoromethyl)pyridine-3-thiolate.
What is the SMILES notation for 5-(trifluoromethyl)pyridine-3-thiolate?
The canonical SMILES for 5-(trifluoromethyl)pyridine-3-thiolate is FC(F)(F)c1cncc([S-])c1.
What is the InChIKey of 5-(trifluoromethyl)pyridine-3-thiolate?
The InChIKey is LPRVFDCNMQGBIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4F3NS/c7-6(8,9)4-1-5(11)3-10-2-4/h1-3,11H/p-1.
What are the key properties of 5-(trifluoromethyl)pyridine-3-thiolate?
5-(trifluoromethyl)pyridine-3-thiolate has a molecular weight of 178.16 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)pyridine-3-thiolate is sourced from PubChem (CID 165348790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).