3-[4-(ethenoxymethoxy)phenyl]-1-methylquinoline-2-thione

C19H17NO2S — CID 126640641

IUPAC3-[4-(ethenoxymethoxy)phenyl]-1-methylquinoline-2-thione
SMILESC=COCOc1ccc(-c2cc3ccccc3n(C)c2=S)cc1
InChIInChI=1S/C19H17NO2S/c1-3-21-13-22-16-10-8-14(9-11-16)17-12-15-6-4-5-7-18(15)20(2)19(17)23/h3-12H,1,13H2,2H3
InChIKeyMIPGMMSVVJCASX-UHFFFAOYSA-N
MW323.42 g/mol
LogP5.07
Rot. Bonds5

About 3-[4-(ethenoxymethoxy)phenyl]-1-methylquinoline-2-thione

3-[4-(ethenoxymethoxy)phenyl]-1-methylquinoline-2-thione (PubChem CID 126640641) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-[4-(ethenoxymethoxy)phenyl]-1-methylquinoline-2-thione.

Molecular Properties

Compound Name3-[4-(ethenoxymethoxy)phenyl]-1-methylquinoline-2-thione
PubChem CID126640641
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name3-[4-(ethenoxymethoxy)phenyl]-1-methylquinoline-2-thione
SMILESC=COCOc1ccc(-c2cc3ccccc3n(C)c2=S)cc1
InChIInChI=1S/C19H17NO2S/c1-3-21-13-22-16-10-8-14(9-11-16)17-12-15-6-4-5-7-18(15)20(2)19(17)23/h3-12H,1,13H2,2H3
InChIKeyMIPGMMSVVJCASX-UHFFFAOYSA-N
XLogP5.07
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.42
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethenoxymethoxy)phenyl]-1-methylquinoline-2-thione?
The IUPAC name of 3-[4-(ethenoxymethoxy)phenyl]-1-methylquinoline-2-thione (CID 126640641) is 3-[4-(ethenoxymethoxy)phenyl]-1-methylquinoline-2-thione.
What is the SMILES notation for 3-[4-(ethenoxymethoxy)phenyl]-1-methylquinoline-2-thione?
The canonical SMILES for 3-[4-(ethenoxymethoxy)phenyl]-1-methylquinoline-2-thione is C=COCOc1ccc(-c2cc3ccccc3n(C)c2=S)cc1.
What is the InChIKey of 3-[4-(ethenoxymethoxy)phenyl]-1-methylquinoline-2-thione?
The InChIKey is MIPGMMSVVJCASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S/c1-3-21-13-22-16-10-8-14(9-11-16)17-12-15-6-4-5-7-18(15)20(2)19(17)23/h3-12H,1,13H2,2H3.
What are the key properties of 3-[4-(ethenoxymethoxy)phenyl]-1-methylquinoline-2-thione?
3-[4-(ethenoxymethoxy)phenyl]-1-methylquinoline-2-thione has a molecular weight of 323.42 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethenoxymethoxy)phenyl]-1-methylquinoline-2-thione is sourced from PubChem (CID 126640641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).