6-chloro-3-nitro-1H-quinoline-2-thione

C9H5ClN2O2S — CID 150009893

IUPAC6-chloro-3-nitro-1H-quinoline-2-thione
SMILESO=[N+]([O-])c1cc2cc(Cl)ccc2[nH]c1=S
InChIInChI=1S/C9H5ClN2O2S/c10-6-1-2-7-5(3-6)4-8(12(13)14)9(15)11-7/h1-4H,(H,11,15)
InChIKeyDDBAFCNLMARJFT-UHFFFAOYSA-N
MW240.67 g/mol
LogP3.46
Rot. Bonds1

About 6-chloro-3-nitro-1H-quinoline-2-thione

6-chloro-3-nitro-1H-quinoline-2-thione (PubChem CID 150009893) has the molecular formula C9H5ClN2O2S and a molecular weight of 240.67 g/mol. Its IUPAC name is 6-chloro-3-nitro-1H-quinoline-2-thione.

Molecular Properties

Compound Name6-chloro-3-nitro-1H-quinoline-2-thione
PubChem CID150009893
Molecular FormulaC9H5ClN2O2S
Molecular Weight240.67 g/mol
Exact Mass239.98
IUPAC Name6-chloro-3-nitro-1H-quinoline-2-thione
SMILESO=[N+]([O-])c1cc2cc(Cl)ccc2[nH]c1=S
InChIInChI=1S/C9H5ClN2O2S/c10-6-1-2-7-5(3-6)4-8(12(13)14)9(15)11-7/h1-4H,(H,11,15)
InChIKeyDDBAFCNLMARJFT-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

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CID 58762875
CID 58762875
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CID 143548586
CID 58697900
CID 58697900
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
4-chloro-2-nitroaniline
CID 6979
5-chloro-6-nitro-1H-quinoline-2-thione
CID 150653339
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
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5-chloro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-indole-2-carboxamide
CID 39983871
N-bromo-5-chloro-N-iodo-2-nitroaniline
CID 87294492
5-chloro-1H-indole-2-carboxylic acid;ethane
CID 143173847
4-chloro-2-isocyano-1-nitrobenzene
CID 59763197

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-nitro-1H-quinoline-2-thione?
The IUPAC name of 6-chloro-3-nitro-1H-quinoline-2-thione (CID 150009893) is 6-chloro-3-nitro-1H-quinoline-2-thione.
What is the SMILES notation for 6-chloro-3-nitro-1H-quinoline-2-thione?
The canonical SMILES for 6-chloro-3-nitro-1H-quinoline-2-thione is O=[N+]([O-])c1cc2cc(Cl)ccc2[nH]c1=S.
What is the InChIKey of 6-chloro-3-nitro-1H-quinoline-2-thione?
The InChIKey is DDBAFCNLMARJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O2S/c10-6-1-2-7-5(3-6)4-8(12(13)14)9(15)11-7/h1-4H,(H,11,15).
What are the key properties of 6-chloro-3-nitro-1H-quinoline-2-thione?
6-chloro-3-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 6-chloro-3-nitro-1H-quinoline-2-thione is sourced from PubChem (CID 150009893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).