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

C6H4ClNOS — CID 15513034

IUPAC2-sulfanylidene-1H-pyridine-3-carbonyl chloride
SMILESO=C(Cl)c1ccc[nH]c1=S
InChIInChI=1S/C6H4ClNOS/c7-5(9)4-2-1-3-8-6(4)10/h1-3H,(H,8,10)
InChIKeyIEOCQXBIBWJRGD-UHFFFAOYSA-N
MW173.62 g/mol
LogP2.12
Rot. Bonds1

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

2-sulfanylidene-1H-pyridine-3-carbonyl chloride (PubChem CID 15513034) has the molecular formula C6H4ClNOS and a molecular weight of 173.62 g/mol. Its IUPAC name is 2-sulfanylidene-1H-pyridine-3-carbonyl chloride.

Molecular Properties

Compound Name2-sulfanylidene-1H-pyridine-3-carbonyl chloride
PubChem CID15513034
Molecular FormulaC6H4ClNOS
Molecular Weight173.62 g/mol
Exact Mass172.97
IUPAC Name2-sulfanylidene-1H-pyridine-3-carbonyl chloride
SMILESO=C(Cl)c1ccc[nH]c1=S
InChIInChI=1S/C6H4ClNOS/c7-5(9)4-2-1-3-8-6(4)10/h1-3H,(H,8,10)
InChIKeyIEOCQXBIBWJRGD-UHFFFAOYSA-N
XLogP2.12
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.62
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-1H-pyridine-3-carbonyl chloride?
The IUPAC name of 2-sulfanylidene-1H-pyridine-3-carbonyl chloride (CID 15513034) is 2-sulfanylidene-1H-pyridine-3-carbonyl chloride.
What is the SMILES notation for 2-sulfanylidene-1H-pyridine-3-carbonyl chloride?
The canonical SMILES for 2-sulfanylidene-1H-pyridine-3-carbonyl chloride is O=C(Cl)c1ccc[nH]c1=S.
What is the InChIKey of 2-sulfanylidene-1H-pyridine-3-carbonyl chloride?
The InChIKey is IEOCQXBIBWJRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNOS/c7-5(9)4-2-1-3-8-6(4)10/h1-3H,(H,8,10).
What are the key properties of 2-sulfanylidene-1H-pyridine-3-carbonyl chloride?
2-sulfanylidene-1H-pyridine-3-carbonyl chloride has a molecular weight of 173.62 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1H-pyridine-3-carbonyl chloride is sourced from PubChem (CID 15513034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).