3-cyano-6-phenyl-5-(2,2,2-trifluoroacetyl)pyridine-2-thiolate

C14H6F3N2OS- — CID 2308468

IUPAC3-cyano-6-phenyl-5-(2,2,2-trifluoroacetyl)pyridine-2-thiolate
SMILESN#Cc1cc(C(=O)C(F)(F)F)c(-c2ccccc2)nc1[S-]
InChIInChI=1S/C14H7F3N2OS/c15-14(16,17)12(20)10-6-9(7-18)13(21)19-11(10)8-4-2-1-3-5-8/h1-6H,(H,19,21)/p-1
InChIKeyUZQYJFPYOBMJAK-UHFFFAOYSA-M
MW307.28 g/mol
LogP3.27
Rot. Bonds2

About 3-cyano-6-phenyl-5-(2,2,2-trifluoroacetyl)pyridine-2-thiolate

3-cyano-6-phenyl-5-(2,2,2-trifluoroacetyl)pyridine-2-thiolate (PubChem CID 2308468) has the molecular formula C14H6F3N2OS- and a molecular weight of 307.28 g/mol. Its IUPAC name is 3-cyano-6-phenyl-5-(2,2,2-trifluoroacetyl)pyridine-2-thiolate.

Molecular Properties

Compound Name3-cyano-6-phenyl-5-(2,2,2-trifluoroacetyl)pyridine-2-thiolate
PubChem CID2308468
Molecular FormulaC14H6F3N2OS-
Molecular Weight307.28 g/mol
Exact Mass307.02
IUPAC Name3-cyano-6-phenyl-5-(2,2,2-trifluoroacetyl)pyridine-2-thiolate
SMILESN#Cc1cc(C(=O)C(F)(F)F)c(-c2ccccc2)nc1[S-]
InChIInChI=1S/C14H7F3N2OS/c15-14(16,17)12(20)10-6-9(7-18)13(21)19-11(10)8-4-2-1-3-5-8/h1-6H,(H,19,21)/p-1
InChIKeyUZQYJFPYOBMJAK-UHFFFAOYSA-M
XLogP3.27
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-cyano-6-phenyl-5-(2,2,2-trifluoroacetyl)pyridine-2-thiolate?
The IUPAC name of 3-cyano-6-phenyl-5-(2,2,2-trifluoroacetyl)pyridine-2-thiolate (CID 2308468) is 3-cyano-6-phenyl-5-(2,2,2-trifluoroacetyl)pyridine-2-thiolate.
What is the SMILES notation for 3-cyano-6-phenyl-5-(2,2,2-trifluoroacetyl)pyridine-2-thiolate?
The canonical SMILES for 3-cyano-6-phenyl-5-(2,2,2-trifluoroacetyl)pyridine-2-thiolate is N#Cc1cc(C(=O)C(F)(F)F)c(-c2ccccc2)nc1[S-].
What is the InChIKey of 3-cyano-6-phenyl-5-(2,2,2-trifluoroacetyl)pyridine-2-thiolate?
The InChIKey is UZQYJFPYOBMJAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H7F3N2OS/c15-14(16,17)12(20)10-6-9(7-18)13(21)19-11(10)8-4-2-1-3-5-8/h1-6H,(H,19,21)/p-1.
What are the key properties of 3-cyano-6-phenyl-5-(2,2,2-trifluoroacetyl)pyridine-2-thiolate?
3-cyano-6-phenyl-5-(2,2,2-trifluoroacetyl)pyridine-2-thiolate has a molecular weight of 307.28 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6-phenyl-5-(2,2,2-trifluoroacetyl)pyridine-2-thiolate is sourced from PubChem (CID 2308468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).