6-(disulfanyl)-2-methylquinoline-4-carboxylic acid

C11H9NO2S2 — CID 123387411

IUPAC6-(disulfanyl)-2-methylquinoline-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2cc(SS)ccc2n1
InChIInChI=1S/C11H9NO2S2/c1-6-4-9(11(13)14)8-5-7(16-15)2-3-10(8)12-6/h2-5,15H,1H3,(H,13,14)
InChIKeyDOAUIQCZOGZXDL-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.18
Rot. Bonds2

About 6-(disulfanyl)-2-methylquinoline-4-carboxylic acid

6-(disulfanyl)-2-methylquinoline-4-carboxylic acid (PubChem CID 123387411) has the molecular formula C11H9NO2S2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 6-(disulfanyl)-2-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-(disulfanyl)-2-methylquinoline-4-carboxylic acid
PubChem CID123387411
Molecular FormulaC11H9NO2S2
Molecular Weight251.33 g/mol
Exact Mass251.01
IUPAC Name6-(disulfanyl)-2-methylquinoline-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2cc(SS)ccc2n1
InChIInChI=1S/C11H9NO2S2/c1-6-4-9(11(13)14)8-5-7(16-15)2-3-10(8)12-6/h2-5,15H,1H3,(H,13,14)
InChIKeyDOAUIQCZOGZXDL-UHFFFAOYSA-N
XLogP3.18
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-(disulfanyl)-2-methylquinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-carboxy-2-methylquinolin-6-olate
CID 54706535
6-(4-carboxy-2-methylquinolin-6-yl)oxy-2-methylquinoline-4-carboxylic acid
CID 4639551
2-methyl-6-nitroquinoline-4-carboxylic acid
CID 16637250
6-butyl-2-methylquinoline-4-carboxylic acid
CID 4572965
6-(2-chlorophenyl)-2-methylquinoline-4-carboxylic acid
CID 143413176
6-iodo-2-methylquinoline-4-carboxamide
CID 12511256
N-ethyl-N,2,6-trimethylquinoline-4-carboxamide
CID 134005674
2,5-dimethylquinoline-6-carboxylic acid
CID 156863593
2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 62303956
2-methyl-6-morpholin-4-ylsulfonylquinoline-4-carboxylic acid
CID 4008920
2-methyl-6-piperidin-3-ylquinoline-4-carboxylic acid
CID 165354987
2,6-dimethyl-N-propan-2-ylquinoline-4-carboxamide
CID 18107936

Frequently Asked Questions

What is the IUPAC name of 6-(disulfanyl)-2-methylquinoline-4-carboxylic acid?
The IUPAC name of 6-(disulfanyl)-2-methylquinoline-4-carboxylic acid (CID 123387411) is 6-(disulfanyl)-2-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 6-(disulfanyl)-2-methylquinoline-4-carboxylic acid?
The canonical SMILES for 6-(disulfanyl)-2-methylquinoline-4-carboxylic acid is Cc1cc(C(=O)O)c2cc(SS)ccc2n1.
What is the InChIKey of 6-(disulfanyl)-2-methylquinoline-4-carboxylic acid?
The InChIKey is DOAUIQCZOGZXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S2/c1-6-4-9(11(13)14)8-5-7(16-15)2-3-10(8)12-6/h2-5,15H,1H3,(H,13,14).
What are the key properties of 6-(disulfanyl)-2-methylquinoline-4-carboxylic acid?
6-(disulfanyl)-2-methylquinoline-4-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(disulfanyl)-2-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 123387411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).