3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-thiolate

C8H4F3N2S- — CID 7063940

IUPAC3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-thiolate
SMILESCc1cc(C(F)(F)F)c(C#N)c([S-])n1
InChIInChI=1S/C8H5F3N2S/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14)/p-1
InChIKeySNXNHTJMLREHDW-UHFFFAOYSA-M
MW217.19 g/mol
LogP2.19
Rot. Bonds

About 3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-thiolate

3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-thiolate (PubChem CID 7063940) has the molecular formula C8H4F3N2S- and a molecular weight of 217.19 g/mol. Its IUPAC name is 3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-thiolate.

Molecular Properties

Compound Name3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-thiolate
PubChem CID7063940
Molecular FormulaC8H4F3N2S-
Molecular Weight217.19 g/mol
Exact Mass217.01
IUPAC Name3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-thiolate
SMILESCc1cc(C(F)(F)F)c(C#N)c([S-])n1
InChIInChI=1S/C8H5F3N2S/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14)/p-1
InChIKeySNXNHTJMLREHDW-UHFFFAOYSA-M
XLogP2.19
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-4-(trifluoromethyl)pyridine-2,3-dicarbonitrile
CID 43829356
2-iodo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 171783031
2-amino-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 162577106
2-bromo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 170598975
3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 75176105
6-chloro-2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 162574758
bis(3-cyano-4,6-dimethylpyridine-2-thiolate);dichlorotin(2+)
CID 15978262
2-(2-bromoprop-2-enylsulfanyl)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 52727902
2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 16957372
2,6-difluoro-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 141497615
N'-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyridine-4-carbohydrazide
CID 10567756
ethane;2-methyl-5-(trifluoromethyl)pyridine-4-carbonitrile
CID 142280419

Frequently Asked Questions

What is the IUPAC name of 3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-thiolate?
The IUPAC name of 3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-thiolate (CID 7063940) is 3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-thiolate.
What is the SMILES notation for 3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-thiolate?
The canonical SMILES for 3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-thiolate is Cc1cc(C(F)(F)F)c(C#N)c([S-])n1.
What is the InChIKey of 3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-thiolate?
The InChIKey is SNXNHTJMLREHDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5F3N2S/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14)/p-1.
What are the key properties of 3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-thiolate?
3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-thiolate has a molecular weight of 217.19 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-thiolate is sourced from PubChem (CID 7063940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).