3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzonitrile

C12H7FN2S — CID 106518797

IUPAC3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzonitrile
SMILESN#Cc1cc(F)cc(-c2cccc(=S)[nH]2)c1
InChIInChI=1S/C12H7FN2S/c13-10-5-8(7-14)4-9(6-10)11-2-1-3-12(16)15-11/h1-6H,(H,15,16)
InChIKeyIZQPJCPLUICLMH-UHFFFAOYSA-N
MW230.27 g/mol
LogP3.42
Rot. Bonds1

About 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzonitrile

3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzonitrile (PubChem CID 106518797) has the molecular formula C12H7FN2S and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzonitrile
PubChem CID106518797
Molecular FormulaC12H7FN2S
Molecular Weight230.27 g/mol
Exact Mass230.03
IUPAC Name3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzonitrile
SMILESN#Cc1cc(F)cc(-c2cccc(=S)[nH]2)c1
InChIInChI=1S/C12H7FN2S/c13-10-5-8(7-14)4-9(6-10)11-2-1-3-12(16)15-11/h1-6H,(H,15,16)
InChIKeyIZQPJCPLUICLMH-UHFFFAOYSA-N
XLogP3.42
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dihydro-4,6-diphenyl-2-thioxo-3-pyridinecarbonitrile
CID 730445
6-Phenyl-2-sulfanyl-4-[4-(trifluoromethyl)phenyl]nicotinonitrile
CID 1022457
6-Phenyl-2-sulfanylpyridine-3-carbonitrile
CID 786083
4-(2-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 73295651
4,6-Diphenyl-2-sulfanyl-3,4-dihydropyridine-3-carbonitrile
CID 3021438
3-Pyridinecarbonitrile, 1,2,3,4-tetrahydro-4-(4-fluorophenyl)-6-phenyl-2-thioxo-
CID 3021441
6-Phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
CID 670418
1-Phenyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
CID 789827
4-Isobutyl-2-thioxo-6-phenyl-1,2-dihydropyridine-3,5-dicarbonitrile
CID 12189183
3-Cyano-4-methyl-6-phenyl-2-pyridinethiol
CID 10944149
4-(4-Fluorophenyl)-2-sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 783523
3-Pyridinecarbonitrile, 4-(4-fluorophenyl)-1,2-dihydro-6-phenyl-2-thioxo-
CID 5259312

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzonitrile?
The IUPAC name of 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzonitrile (CID 106518797) is 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzonitrile is N#Cc1cc(F)cc(-c2cccc(=S)[nH]2)c1.
What is the InChIKey of 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzonitrile?
The InChIKey is IZQPJCPLUICLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN2S/c13-10-5-8(7-14)4-9(6-10)11-2-1-3-12(16)15-11/h1-6H,(H,15,16).
What are the key properties of 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzonitrile?
3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzonitrile has a molecular weight of 230.27 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzonitrile is sourced from PubChem (CID 106518797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).