2-cyano-6-sulfanylidene-1H-pyridine-4-carbonyl chloride

C7H3ClN2OS — CID 131009195

IUPAC2-cyano-6-sulfanylidene-1H-pyridine-4-carbonyl chloride
SMILESN#Cc1cc(C(=O)Cl)cc(=S)[nH]1
InChIInChI=1S/C7H3ClN2OS/c8-7(11)4-1-5(3-9)10-6(12)2-4/h1-2H,(H,10,12)
InChIKeySXOHLJVGOLKGNR-UHFFFAOYSA-N
MW198.63 g/mol
LogP1.99
Rot. Bonds1

About 2-cyano-6-sulfanylidene-1H-pyridine-4-carbonyl chloride

2-cyano-6-sulfanylidene-1H-pyridine-4-carbonyl chloride (PubChem CID 131009195) has the molecular formula C7H3ClN2OS and a molecular weight of 198.63 g/mol. Its IUPAC name is 2-cyano-6-sulfanylidene-1H-pyridine-4-carbonyl chloride.

Molecular Properties

Compound Name2-cyano-6-sulfanylidene-1H-pyridine-4-carbonyl chloride
PubChem CID131009195
Molecular FormulaC7H3ClN2OS
Molecular Weight198.63 g/mol
Exact Mass197.97
IUPAC Name2-cyano-6-sulfanylidene-1H-pyridine-4-carbonyl chloride
SMILESN#Cc1cc(C(=O)Cl)cc(=S)[nH]1
InChIInChI=1S/C7H3ClN2OS/c8-7(11)4-1-5(3-9)10-6(12)2-4/h1-2H,(H,10,12)
InChIKeySXOHLJVGOLKGNR-UHFFFAOYSA-N
XLogP1.99
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.63
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-6-sulfanylidene-1H-pyridine-4-carboxylic acid
CID 131143689
acetonitrile;benzene-1,3,5-tricarbonyl chloride
CID 175195500
4-cyano-2-sulfanylidene-1H-pyridine-3-carbonyl chloride
CID 130775291
4,5-dichloro-1H-pyrrole-2-carbonitrile
CID 15171143
benzene-1,3,5-tricarbonyl chloride;cyclohexane
CID 174669579
5-cyano-N-hydroxy-1H-pyrrole-3-carboxamide
CID 130738525
methyl 2-cyano-1H-indole-5-carboxylate
CID 129095297
4-cyano-3-methoxy-5-methylbenzoyl chloride
CID 171027009
(3,5-dicarbonochloridoylphenyl) carbonochloridate
CID 21468247
4-cyano-3-methoxybenzoyl chloride
CID 45081742
propyl 3,5-dicyano-1H-pyrrole-2-carboxylate
CID 13164334
6-fluoro-4-oxo-1H-pyridine-2-carbonitrile
CID 130822676

Frequently Asked Questions

What is the IUPAC name of 2-cyano-6-sulfanylidene-1H-pyridine-4-carbonyl chloride?
The IUPAC name of 2-cyano-6-sulfanylidene-1H-pyridine-4-carbonyl chloride (CID 131009195) is 2-cyano-6-sulfanylidene-1H-pyridine-4-carbonyl chloride.
What is the SMILES notation for 2-cyano-6-sulfanylidene-1H-pyridine-4-carbonyl chloride?
The canonical SMILES for 2-cyano-6-sulfanylidene-1H-pyridine-4-carbonyl chloride is N#Cc1cc(C(=O)Cl)cc(=S)[nH]1.
What is the InChIKey of 2-cyano-6-sulfanylidene-1H-pyridine-4-carbonyl chloride?
The InChIKey is SXOHLJVGOLKGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN2OS/c8-7(11)4-1-5(3-9)10-6(12)2-4/h1-2H,(H,10,12).
What are the key properties of 2-cyano-6-sulfanylidene-1H-pyridine-4-carbonyl chloride?
2-cyano-6-sulfanylidene-1H-pyridine-4-carbonyl chloride has a molecular weight of 198.63 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-6-sulfanylidene-1H-pyridine-4-carbonyl chloride is sourced from PubChem (CID 131009195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).