methyl 6-sulfanylquinoline-3-carboxylate

C11H9NO2S — CID 134532830

IUPACmethyl 6-sulfanylquinoline-3-carboxylate
SMILESCOC(=O)c1cnc2ccc(S)cc2c1
InChIInChI=1S/C11H9NO2S/c1-14-11(13)8-4-7-5-9(15)2-3-10(7)12-6-8/h2-6,15H,1H3
InChIKeyIZPIORLQTKNGDZ-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.31
Rot. Bonds1

About methyl 6-sulfanylquinoline-3-carboxylate

methyl 6-sulfanylquinoline-3-carboxylate (PubChem CID 134532830) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is methyl 6-sulfanylquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-sulfanylquinoline-3-carboxylate
PubChem CID134532830
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Namemethyl 6-sulfanylquinoline-3-carboxylate
SMILESCOC(=O)c1cnc2ccc(S)cc2c1
InChIInChI=1S/C11H9NO2S/c1-14-11(13)8-4-7-5-9(15)2-3-10(7)12-6-8/h2-6,15H,1H3
InChIKeyIZPIORLQTKNGDZ-UHFFFAOYSA-N
XLogP2.31
TPSA39.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(1-methylpyrazol-4-yl)quinoline-6-carboxylate
CID 141370295
methane;methyl 3-methylquinoline-6-carboxylate;(3-methylquinolin-6-yl)methanol
CID 158164435
methyl 4-sulfanylbenzoate;hydrochloride
CID 162200366
dimethyl 8-methylquinoline-3,6-dicarboxylate
CID 164676656
methyl 1-iodopyrrolo[2,3-b]pyridine-5-carboxylate
CID 141347109
methyl 2-chloroquinoxaline-6-carboxylate
CID 131395472
methyl 3-(6-methoxyquinolin-3-yl)-3-oxopropanoate
CID 82665608
methyl [1,2,5]selenadiazolo[3,4-b]pyridine-6-carboxylate
CID 166001529
6-[bromo(methoxy)methyl]quinoline-3-carboxamide
CID 123700611
ethyl 6-(dimethylamino)quinoline-3-carboxylate
CID 150996261
(6-methoxyquinolin-3-yl)-phenylmethanone
CID 102416724
methyl 7,8-dimethoxyquinoline-3-carboxylate
CID 166736815

Frequently Asked Questions

What is the IUPAC name of methyl 6-sulfanylquinoline-3-carboxylate?
The IUPAC name of methyl 6-sulfanylquinoline-3-carboxylate (CID 134532830) is methyl 6-sulfanylquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-sulfanylquinoline-3-carboxylate?
The canonical SMILES for methyl 6-sulfanylquinoline-3-carboxylate is COC(=O)c1cnc2ccc(S)cc2c1.
What is the InChIKey of methyl 6-sulfanylquinoline-3-carboxylate?
The InChIKey is IZPIORLQTKNGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c1-14-11(13)8-4-7-5-9(15)2-3-10(7)12-6-8/h2-6,15H,1H3.
What are the key properties of methyl 6-sulfanylquinoline-3-carboxylate?
methyl 6-sulfanylquinoline-3-carboxylate has a molecular weight of 219.27 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-sulfanylquinoline-3-carboxylate is sourced from PubChem (CID 134532830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).