5-chloro-6-nitro-1H-quinoline-2-thione

C9H5ClN2O2S — CID 150653339

IUPAC5-chloro-6-nitro-1H-quinoline-2-thione
SMILESO=[N+]([O-])c1ccc2[nH]c(=S)ccc2c1Cl
InChIInChI=1S/C9H5ClN2O2S/c10-9-5-1-4-8(15)11-6(5)2-3-7(9)12(13)14/h1-4H,(H,11,15)
InChIKeyJCIPFYWUUGDXCA-UHFFFAOYSA-N
MW240.67 g/mol
LogP3.46
Rot. Bonds1

About 5-chloro-6-nitro-1H-quinoline-2-thione

5-chloro-6-nitro-1H-quinoline-2-thione (PubChem CID 150653339) has the molecular formula C9H5ClN2O2S and a molecular weight of 240.67 g/mol. Its IUPAC name is 5-chloro-6-nitro-1H-quinoline-2-thione.

Molecular Properties

Compound Name5-chloro-6-nitro-1H-quinoline-2-thione
PubChem CID150653339
Molecular FormulaC9H5ClN2O2S
Molecular Weight240.67 g/mol
Exact Mass239.98
IUPAC Name5-chloro-6-nitro-1H-quinoline-2-thione
SMILESO=[N+]([O-])c1ccc2[nH]c(=S)ccc2c1Cl
InChIInChI=1S/C9H5ClN2O2S/c10-9-5-1-4-8(15)11-6(5)2-3-7(9)12(13)14/h1-4H,(H,11,15)
InChIKeyJCIPFYWUUGDXCA-UHFFFAOYSA-N
XLogP3.46
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.67
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-nitro-1H-quinoline-2-thione
CID 150009893
4-chloro-5-nitro-2,1-benzothiazole
CID 134094640
3-chloro-4-nitrobenzene-1,2-diol
CID 68960315
5-chloro-6-nitroquinazoline
CID 119085116
3-chloro-2,4-dinitropyridine
CID 174686743
2,3-dichloro-4-nitrobenzonitrile
CID 18980576
2-chloro-4-fluoro-5-nitro-1H-benzimidazole
CID 170904650
1-chloro-7-methyl-2,4-dinitronaphthalene
CID 165356913
2-chloro-6-methoxy-3-nitrobenzenethiol
CID 170559954
(2,3-dichloro-4-nitrophenyl)methanamine
CID 119010941
3-chloro-1-fluoro-2-methyl-4-nitrobenzene
CID 13251509
potassium 2-chloro-3,6-dinitrobenzenesulfonate
CID 101305531

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-nitro-1H-quinoline-2-thione?
The IUPAC name of 5-chloro-6-nitro-1H-quinoline-2-thione (CID 150653339) is 5-chloro-6-nitro-1H-quinoline-2-thione.
What is the SMILES notation for 5-chloro-6-nitro-1H-quinoline-2-thione?
The canonical SMILES for 5-chloro-6-nitro-1H-quinoline-2-thione is O=[N+]([O-])c1ccc2[nH]c(=S)ccc2c1Cl.
What is the InChIKey of 5-chloro-6-nitro-1H-quinoline-2-thione?
The InChIKey is JCIPFYWUUGDXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O2S/c10-9-5-1-4-8(15)11-6(5)2-3-7(9)12(13)14/h1-4H,(H,11,15).
What are the key properties of 5-chloro-6-nitro-1H-quinoline-2-thione?
5-chloro-6-nitro-1H-quinoline-2-thione has a molecular weight of 240.67 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-nitro-1H-quinoline-2-thione is sourced from PubChem (CID 150653339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).