4-cyano-2-sulfanylidene-1H-pyridine-3-carbonyl chloride

C7H3ClN2OS — CID 130775291

IUPAC4-cyano-2-sulfanylidene-1H-pyridine-3-carbonyl chloride
SMILESN#Cc1cc[nH]c(=S)c1C(=O)Cl
InChIInChI=1S/C7H3ClN2OS/c8-6(11)5-4(3-9)1-2-10-7(5)12/h1-2H,(H,10,12)
InChIKeySIQBHXCJLRQCFY-UHFFFAOYSA-N
MW198.63 g/mol
LogP1.99
Rot. Bonds1

About 4-cyano-2-sulfanylidene-1H-pyridine-3-carbonyl chloride

4-cyano-2-sulfanylidene-1H-pyridine-3-carbonyl chloride (PubChem CID 130775291) has the molecular formula C7H3ClN2OS and a molecular weight of 198.63 g/mol. Its IUPAC name is 4-cyano-2-sulfanylidene-1H-pyridine-3-carbonyl chloride.

Molecular Properties

Compound Name4-cyano-2-sulfanylidene-1H-pyridine-3-carbonyl chloride
PubChem CID130775291
Molecular FormulaC7H3ClN2OS
Molecular Weight198.63 g/mol
Exact Mass197.97
IUPAC Name4-cyano-2-sulfanylidene-1H-pyridine-3-carbonyl chloride
SMILESN#Cc1cc[nH]c(=S)c1C(=O)Cl
InChIInChI=1S/C7H3ClN2OS/c8-6(11)5-4(3-9)1-2-10-7(5)12/h1-2H,(H,10,12)
InChIKeySIQBHXCJLRQCFY-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

3-methoxy-2-sulfanylidene-1H-pyridine-4-carbonitrile
CID 131214023
3-cyano-1H-pyrrole-2-carboxamide
CID 83668987
6-cyano-3-methoxy-2-methylbenzoyl chloride
CID 171026837
2-cyano-6-sulfanylidene-1H-pyridine-4-carbonyl chloride
CID 131009195
4-cyano-2-(trifluoromethyl)pyridine-3-carbonyl chloride
CID 118822589
2-cyano-4,6-difluorobenzoyl chloride
CID 131072058
3-cyano-2-fluoro-6-methoxybenzoyl chloride
CID 171022041
4-nitro-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 173024425
(3R)-3-amino-3-(3-cyano-1H-pyrrol-2-yl)propanoic acid
CID 130650607
3-cyano-6-methoxy-2-nitrobenzoyl chloride
CID 171027372
3-hydroxy-4-sulfanylidene-1H-pyridine-2-carbonitrile
CID 131117117
3-cyano-2-iodo-5-methoxybenzoyl chloride
CID 171025594

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-sulfanylidene-1H-pyridine-3-carbonyl chloride?
The IUPAC name of 4-cyano-2-sulfanylidene-1H-pyridine-3-carbonyl chloride (CID 130775291) is 4-cyano-2-sulfanylidene-1H-pyridine-3-carbonyl chloride.
What is the SMILES notation for 4-cyano-2-sulfanylidene-1H-pyridine-3-carbonyl chloride?
The canonical SMILES for 4-cyano-2-sulfanylidene-1H-pyridine-3-carbonyl chloride is N#Cc1cc[nH]c(=S)c1C(=O)Cl.
What is the InChIKey of 4-cyano-2-sulfanylidene-1H-pyridine-3-carbonyl chloride?
The InChIKey is SIQBHXCJLRQCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN2OS/c8-6(11)5-4(3-9)1-2-10-7(5)12/h1-2H,(H,10,12).
What are the key properties of 4-cyano-2-sulfanylidene-1H-pyridine-3-carbonyl chloride?
4-cyano-2-sulfanylidene-1H-pyridine-3-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 4-cyano-2-sulfanylidene-1H-pyridine-3-carbonyl chloride is sourced from PubChem (CID 130775291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).