6-(2-chloroethylsulfanyl)-5-nitropyridine-3-carbonitrile

C8H6ClN3O2S — CID 103472173

IUPAC6-(2-chloroethylsulfanyl)-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cnc(SCCCl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6ClN3O2S/c9-1-2-15-8-7(12(13)14)3-6(4-10)5-11-8/h3,5H,1-2H2
InChIKeyRXFJQIOPUDCODF-UHFFFAOYSA-N
MW243.67 g/mol
LogP2.19
Rot. Bonds4

About 6-(2-chloroethylsulfanyl)-5-nitropyridine-3-carbonitrile

6-(2-chloroethylsulfanyl)-5-nitropyridine-3-carbonitrile (PubChem CID 103472173) has the molecular formula C8H6ClN3O2S and a molecular weight of 243.67 g/mol. Its IUPAC name is 6-(2-chloroethylsulfanyl)-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2-chloroethylsulfanyl)-5-nitropyridine-3-carbonitrile
PubChem CID103472173
Molecular FormulaC8H6ClN3O2S
Molecular Weight243.67 g/mol
Exact Mass242.99
IUPAC Name6-(2-chloroethylsulfanyl)-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cnc(SCCCl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6ClN3O2S/c9-1-2-15-8-7(12(13)14)3-6(4-10)5-11-8/h3,5H,1-2H2
InChIKeyRXFJQIOPUDCODF-UHFFFAOYSA-N
XLogP2.19
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.67
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2-hydroxyethylsulfanyl)-5-nitropyridine-3-carbonitrile
CID 103472158
2-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]ethanesulfonamide
CID 103473164
4-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
CID 103470163
6-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 103470142
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111
2-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 103470136
6-imidazol-1-yl-5-nitropyridine-3-carbonitrile
CID 103473390
4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile
CID 66137883
6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile
CID 103472069
2-(3-hydroxypropylsulfanyl)-5-nitropyridine-3-carbonitrile
CID 66113166
6-(cyclobutylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471221
6-[(1-cyanocyclopropyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 170427998

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethylsulfanyl)-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-(2-chloroethylsulfanyl)-5-nitropyridine-3-carbonitrile (CID 103472173) is 6-(2-chloroethylsulfanyl)-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-(2-chloroethylsulfanyl)-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-(2-chloroethylsulfanyl)-5-nitropyridine-3-carbonitrile is N#Cc1cnc(SCCCl)c([N+](=O)[O-])c1.
What is the InChIKey of 6-(2-chloroethylsulfanyl)-5-nitropyridine-3-carbonitrile?
The InChIKey is RXFJQIOPUDCODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O2S/c9-1-2-15-8-7(12(13)14)3-6(4-10)5-11-8/h3,5H,1-2H2.
What are the key properties of 6-(2-chloroethylsulfanyl)-5-nitropyridine-3-carbonitrile?
6-(2-chloroethylsulfanyl)-5-nitropyridine-3-carbonitrile has a molecular weight of 243.67 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethylsulfanyl)-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 103472173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).