5-chloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid

C10H6ClNO2S — CID 3036509

IUPAC5-chloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=S)c2c(Cl)cccc2[nH]1
InChIInChI=1S/C10H6ClNO2S/c11-5-2-1-3-6-9(5)8(15)4-7(12-6)10(13)14/h1-4H,(H,12,15)(H,13,14)
InChIKeyBMBZHFGIBHDMCV-UHFFFAOYSA-N
MW239.68 g/mol
LogP3.25
Rot. Bonds1

About 5-chloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid

5-chloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid (PubChem CID 3036509) has the molecular formula C10H6ClNO2S and a molecular weight of 239.68 g/mol. Its IUPAC name is 5-chloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid
PubChem CID3036509
Molecular FormulaC10H6ClNO2S
Molecular Weight239.68 g/mol
Exact Mass238.98
IUPAC Name5-chloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=S)c2c(Cl)cccc2[nH]1
InChIInChI=1S/C10H6ClNO2S/c11-5-2-1-3-6-9(5)8(15)4-7(12-6)10(13)14/h1-4H,(H,12,15)(H,13,14)
InChIKeyBMBZHFGIBHDMCV-UHFFFAOYSA-N
XLogP3.25
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 53.25
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-chloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid?
The IUPAC name of 5-chloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid (CID 3036509) is 5-chloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid.
What is the SMILES notation for 5-chloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid?
The canonical SMILES for 5-chloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid is O=C(O)c1cc(=S)c2c(Cl)cccc2[nH]1.
What is the InChIKey of 5-chloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid?
The InChIKey is BMBZHFGIBHDMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO2S/c11-5-2-1-3-6-9(5)8(15)4-7(12-6)10(13)14/h1-4H,(H,12,15)(H,13,14).
What are the key properties of 5-chloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid?
5-chloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid has a molecular weight of 239.68 g/mol, XLogP of 3.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-sulfanylidene-1H-quinoline-2-carboxylic acid is sourced from PubChem (CID 3036509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).