3-(2-chloro-6-methoxyquinolin-3-yl)prop-2-ene-1-thiol

C13H12ClNOS — CID 169456488

IUPAC3-(2-chloro-6-methoxyquinolin-3-yl)prop-2-ene-1-thiol
SMILESCOc1ccc2nc(Cl)c(C=CCS)cc2c1
InChIInChI=1S/C13H12ClNOS/c1-16-11-4-5-12-10(8-11)7-9(3-2-6-17)13(14)15-12/h2-5,7-8,17H,6H2,1H3
InChIKeyAVFADRYNDOALQD-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.84
Rot. Bonds3

About 3-(2-chloro-6-methoxyquinolin-3-yl)prop-2-ene-1-thiol

3-(2-chloro-6-methoxyquinolin-3-yl)prop-2-ene-1-thiol (PubChem CID 169456488) has the molecular formula C13H12ClNOS and a molecular weight of 265.77 g/mol. Its IUPAC name is 3-(2-chloro-6-methoxyquinolin-3-yl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(2-chloro-6-methoxyquinolin-3-yl)prop-2-ene-1-thiol
PubChem CID169456488
Molecular FormulaC13H12ClNOS
Molecular Weight265.77 g/mol
Exact Mass265.03
IUPAC Name3-(2-chloro-6-methoxyquinolin-3-yl)prop-2-ene-1-thiol
SMILESCOc1ccc2nc(Cl)c(C=CCS)cc2c1
InChIInChI=1S/C13H12ClNOS/c1-16-11-4-5-12-10(8-11)7-9(3-2-6-17)13(14)15-12/h2-5,7-8,17H,6H2,1H3
InChIKeyAVFADRYNDOALQD-UHFFFAOYSA-N
XLogP3.84
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-6-methoxyquinolin-3-yl)-N-methylmethanimine;hydrate
CID 166706707
4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde
CID 169455417
2-chloro-3-(fluoromethyl)-6-methoxyquinoline
CID 163369933
CID 71551368
CID 71551368
2-chloro-6-methoxy-3-propylquinoline
CID 63231530
1-(2-chloro-6-methoxyquinolin-3-yl)-3-sulfanylpropane-1,2-diol
CID 170821236
(E)-3-(2-chloro-6-methoxyquinolin-3-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 45257570
(Z)-1-(2-chloro-6-methoxyquinolin-3-yl)-N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanimine
CID 9012708
2-[(Z)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]isoindole-1,3-dione
CID 9072493
2-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 1285509
(2-chloro-6-methoxyquinolin-3-yl)methyl methanesulfonate
CID 46838693
1-(2-chloro-6-methoxyquinolin-3-yl)pentan-1-ol
CID 132776082

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methoxyquinolin-3-yl)prop-2-ene-1-thiol?
The IUPAC name of 3-(2-chloro-6-methoxyquinolin-3-yl)prop-2-ene-1-thiol (CID 169456488) is 3-(2-chloro-6-methoxyquinolin-3-yl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(2-chloro-6-methoxyquinolin-3-yl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(2-chloro-6-methoxyquinolin-3-yl)prop-2-ene-1-thiol is COc1ccc2nc(Cl)c(C=CCS)cc2c1.
What is the InChIKey of 3-(2-chloro-6-methoxyquinolin-3-yl)prop-2-ene-1-thiol?
The InChIKey is AVFADRYNDOALQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNOS/c1-16-11-4-5-12-10(8-11)7-9(3-2-6-17)13(14)15-12/h2-5,7-8,17H,6H2,1H3.
What are the key properties of 3-(2-chloro-6-methoxyquinolin-3-yl)prop-2-ene-1-thiol?
3-(2-chloro-6-methoxyquinolin-3-yl)prop-2-ene-1-thiol has a molecular weight of 265.77 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methoxyquinolin-3-yl)prop-2-ene-1-thiol is sourced from PubChem (CID 169456488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).