4-chloro-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

C12H7ClN2S — CID 53337836

IUPAC4-chloro-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(Cl)cc(-c2ccccc2)[nH]c1=S
InChIInChI=1S/C12H7ClN2S/c13-10-6-11(8-4-2-1-3-5-8)15-12(16)9(10)7-14/h1-6H,(H,15,16)
InChIKeyRHDGKDNSBKNCMB-UHFFFAOYSA-N
MW246.72 g/mol
LogP3.94
Rot. Bonds1

About 4-chloro-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

4-chloro-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 53337836) has the molecular formula C12H7ClN2S and a molecular weight of 246.72 g/mol. Its IUPAC name is 4-chloro-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID53337836
Molecular FormulaC12H7ClN2S
Molecular Weight246.72 g/mol
Exact Mass246.00
IUPAC Name4-chloro-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(Cl)cc(-c2ccccc2)[nH]c1=S
InChIInChI=1S/C12H7ClN2S/c13-10-6-11(8-4-2-1-3-5-8)15-12(16)9(10)7-14/h1-6H,(H,15,16)
InChIKeyRHDGKDNSBKNCMB-UHFFFAOYSA-N
XLogP3.94
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-chloro-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 53337836) is 4-chloro-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-chloro-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-chloro-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is N#Cc1c(Cl)cc(-c2ccccc2)[nH]c1=S.
What is the InChIKey of 4-chloro-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is RHDGKDNSBKNCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2S/c13-10-6-11(8-4-2-1-3-5-8)15-12(16)9(10)7-14/h1-6H,(H,15,16).
What are the key properties of 4-chloro-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
4-chloro-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 246.72 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 53337836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).