methyl 8-sulfanylquinoline-2-carboxylate

C11H9NO2S — CID 13378243

IUPACmethyl 8-sulfanylquinoline-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(S)c2n1
InChIInChI=1S/C11H9NO2S/c1-14-11(13)8-6-5-7-3-2-4-9(15)10(7)12-8/h2-6,15H,1H3
InChIKeyYBHIJMJKNZDSPX-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.31
Rot. Bonds1

About methyl 8-sulfanylquinoline-2-carboxylate

methyl 8-sulfanylquinoline-2-carboxylate (PubChem CID 13378243) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is methyl 8-sulfanylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-sulfanylquinoline-2-carboxylate
PubChem CID13378243
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Namemethyl 8-sulfanylquinoline-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(S)c2n1
InChIInChI=1S/C11H9NO2S/c1-14-11(13)8-6-5-7-3-2-4-9(15)10(7)12-8/h2-6,15H,1H3
InChIKeyYBHIJMJKNZDSPX-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 8-acetamidoquinoline-2-carboxylate
CID 139830366
methyl 8-fluoroquinoline-2-carboxylate;2,2,2-trifluoroacetic acid
CID 175906706
methyl 8-(2,2,2-trifluoroacetyl)oxyquinoline-2-carboxylate
CID 22730740
methyl 7-chloro-8-methylquinoline-2-carboxylate
CID 102941507
2-methoxyquinoline-8-thiol
CID 25146782
methyl 7-chloro-8-fluoroquinoline-2-carboxylate
CID 102941458
methyl 4-sulfanyl-1H-benzimidazole-2-carboxylate
CID 130956320
methyl 6-acetylpyridine-2-carboxylate
CID 11412711
methyl 8-bromocinnoline-3-carboxylate
CID 131494996
methyl 6-chloro-8-iodoquinoline-2-carboxylate
CID 107629381
methyl 6-chloro-8-(trifluoromethyl)quinoline-2-carboxylate
CID 82250624
2-ethoxycarbonylquinoline-8-carboxylic acid
CID 141289138

Frequently Asked Questions

What is the IUPAC name of methyl 8-sulfanylquinoline-2-carboxylate?
The IUPAC name of methyl 8-sulfanylquinoline-2-carboxylate (CID 13378243) is methyl 8-sulfanylquinoline-2-carboxylate.
What is the SMILES notation for methyl 8-sulfanylquinoline-2-carboxylate?
The canonical SMILES for methyl 8-sulfanylquinoline-2-carboxylate is COC(=O)c1ccc2cccc(S)c2n1.
What is the InChIKey of methyl 8-sulfanylquinoline-2-carboxylate?
The InChIKey is YBHIJMJKNZDSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c1-14-11(13)8-6-5-7-3-2-4-9(15)10(7)12-8/h2-6,15H,1H3.
What are the key properties of methyl 8-sulfanylquinoline-2-carboxylate?
methyl 8-sulfanylquinoline-2-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 8-sulfanylquinoline-2-carboxylate is sourced from PubChem (CID 13378243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).