5,7-dichloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid

C10H5Cl2NO2S — CID 6710636

IUPAC5,7-dichloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=S)c2c(Cl)cc(Cl)cc2[nH]1
InChIInChI=1S/C10H5Cl2NO2S/c11-4-1-5(12)9-6(2-4)13-7(10(14)15)3-8(9)16/h1-3H,(H,13,16)(H,14,15)
InChIKeyVLQYTLDPTKGSLW-UHFFFAOYSA-N
MW274.13 g/mol
LogP3.90
Rot. Bonds1

About 5,7-dichloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid

5,7-dichloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid (PubChem CID 6710636) has the molecular formula C10H5Cl2NO2S and a molecular weight of 274.13 g/mol. Its IUPAC name is 5,7-dichloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name5,7-dichloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid
PubChem CID6710636
Molecular FormulaC10H5Cl2NO2S
Molecular Weight274.13 g/mol
Exact Mass272.94
IUPAC Name5,7-dichloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=S)c2c(Cl)cc(Cl)cc2[nH]1
InChIInChI=1S/C10H5Cl2NO2S/c11-4-1-5(12)9-6(2-4)13-7(10(14)15)3-8(9)16/h1-3H,(H,13,16)(H,14,15)
InChIKeyVLQYTLDPTKGSLW-UHFFFAOYSA-N
XLogP3.90
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid?
The IUPAC name of 5,7-dichloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid (CID 6710636) is 5,7-dichloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid.
What is the SMILES notation for 5,7-dichloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid?
The canonical SMILES for 5,7-dichloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid is O=C(O)c1cc(=S)c2c(Cl)cc(Cl)cc2[nH]1.
What is the InChIKey of 5,7-dichloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid?
The InChIKey is VLQYTLDPTKGSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2NO2S/c11-4-1-5(12)9-6(2-4)13-7(10(14)15)3-8(9)16/h1-3H,(H,13,16)(H,14,15).
What are the key properties of 5,7-dichloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid?
5,7-dichloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid has a molecular weight of 274.13 g/mol, XLogP of 3.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid is sourced from PubChem (CID 6710636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).