[2-cyano-3-(trifluoromethyl)-4-pyridinyl] cyanate;sulfane

C8H4F3N3OS — CID 158300990

IUPAC[2-cyano-3-(trifluoromethyl)-4-pyridinyl] cyanate;sulfane
SMILESN#COc1ccnc(C#N)c1C(F)(F)F.S
InChIInChI=1S/C8H2F3N3O.H2S/c9-8(10,11)7-5(3-12)14-2-1-6(7)15-4-13;/h1-2H;1H2
InChIKeyDHCCJGQLKVUTBR-UHFFFAOYSA-N
MW247.20 g/mol
LogP1.94
Rot. Bonds1

About [2-cyano-3-(trifluoromethyl)-4-pyridinyl] cyanate;sulfane

[2-cyano-3-(trifluoromethyl)-4-pyridinyl] cyanate;sulfane (PubChem CID 158300990) has the molecular formula C8H4F3N3OS and a molecular weight of 247.20 g/mol. Its IUPAC name is [2-cyano-3-(trifluoromethyl)-4-pyridinyl] cyanate;sulfane.

Molecular Properties

Compound Name[2-cyano-3-(trifluoromethyl)-4-pyridinyl] cyanate;sulfane
PubChem CID158300990
Molecular FormulaC8H4F3N3OS
Molecular Weight247.20 g/mol
Exact Mass247.00
IUPAC Name[2-cyano-3-(trifluoromethyl)-4-pyridinyl] cyanate;sulfane
SMILESN#COc1ccnc(C#N)c1C(F)(F)F.S
InChIInChI=1S/C8H2F3N3O.H2S/c9-8(10,11)7-5(3-12)14-2-1-6(7)15-4-13;/h1-2H;1H2
InChIKeyDHCCJGQLKVUTBR-UHFFFAOYSA-N
XLogP1.94
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [2-cyano-3-(trifluoromethyl)-4-pyridinyl] cyanate;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-iodo-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 118810553
4-chloro-3-fluoropyridine-2-carbonitrile
CID 59529765
4-ethoxy-3-methylpyridine-2-carbonitrile
CID 55253072
5-cyclohexyloxy-4-methyl-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 176986397
4-amino-N-[3-[[2-cyano-3-(trifluoromethyl)-4-pyridinyl]amino]phenyl]benzamide
CID 170228786
2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 11159730
3-(fluoromethoxy)pyridine-2-carbonitrile
CID 172801646
2-bromo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 118992419
ethane;3-fluoro-4-methylpyridine-2-carbonitrile
CID 156725109
[2-hydroxy-5-(trifluoromethyl)phenyl] cyanate
CID 143368578
2-(cyanomethyl)-4-(trifluoromethoxy)pyridine-3-carbonitrile
CID 133095482
3,4-dimethylpyridine-2-carbonitrile
CID 23003409

Frequently Asked Questions

What is the IUPAC name of [2-cyano-3-(trifluoromethyl)-4-pyridinyl] cyanate;sulfane?
The IUPAC name of [2-cyano-3-(trifluoromethyl)-4-pyridinyl] cyanate;sulfane (CID 158300990) is [2-cyano-3-(trifluoromethyl)-4-pyridinyl] cyanate;sulfane.
What is the SMILES notation for [2-cyano-3-(trifluoromethyl)-4-pyridinyl] cyanate;sulfane?
The canonical SMILES for [2-cyano-3-(trifluoromethyl)-4-pyridinyl] cyanate;sulfane is N#COc1ccnc(C#N)c1C(F)(F)F.S.
What is the InChIKey of [2-cyano-3-(trifluoromethyl)-4-pyridinyl] cyanate;sulfane?
The InChIKey is DHCCJGQLKVUTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F3N3O.H2S/c9-8(10,11)7-5(3-12)14-2-1-6(7)15-4-13;/h1-2H;1H2.
What are the key properties of [2-cyano-3-(trifluoromethyl)-4-pyridinyl] cyanate;sulfane?
[2-cyano-3-(trifluoromethyl)-4-pyridinyl] cyanate;sulfane has a molecular weight of 247.20 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-3-(trifluoromethyl)-4-pyridinyl] cyanate;sulfane is sourced from PubChem (CID 158300990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).