6-[[3-(4-ethoxyoxan-4-yl)-5-fluorophenoxy]methyl]-1-methylquinoline-2-thione

C24H26FNO3S — CID 87336405

IUPAC6-[[3-(4-ethoxyoxan-4-yl)-5-fluorophenoxy]methyl]-1-methylquinoline-2-thione
SMILESCCOC1(c2cc(F)cc(OCc3ccc4c(ccc(=S)n4C)c3)c2)CCOCC1
InChIInChI=1S/C24H26FNO3S/c1-3-29-24(8-10-27-11-9-24)19-13-20(25)15-21(14-19)28-16-17-4-6-22-18(12-17)5-7-23(30)26(22)2/h4-7,12-15H,3,8-11,16H2,1-2H3
InChIKeyBFILUKDXZQUSAJ-UHFFFAOYSA-N
MW427.54 g/mol
LogP5.67
Rot. Bonds6

About 6-[[3-(4-ethoxyoxan-4-yl)-5-fluorophenoxy]methyl]-1-methylquinoline-2-thione

6-[[3-(4-ethoxyoxan-4-yl)-5-fluorophenoxy]methyl]-1-methylquinoline-2-thione (PubChem CID 87336405) has the molecular formula C24H26FNO3S and a molecular weight of 427.54 g/mol. Its IUPAC name is 6-[[3-(4-ethoxyoxan-4-yl)-5-fluorophenoxy]methyl]-1-methylquinoline-2-thione.

Molecular Properties

Compound Name6-[[3-(4-ethoxyoxan-4-yl)-5-fluorophenoxy]methyl]-1-methylquinoline-2-thione
PubChem CID87336405
Molecular FormulaC24H26FNO3S
Molecular Weight427.54 g/mol
Exact Mass427.16
IUPAC Name6-[[3-(4-ethoxyoxan-4-yl)-5-fluorophenoxy]methyl]-1-methylquinoline-2-thione
SMILESCCOC1(c2cc(F)cc(OCc3ccc4c(ccc(=S)n4C)c3)c2)CCOCC1
InChIInChI=1S/C24H26FNO3S/c1-3-29-24(8-10-27-11-9-24)19-13-20(25)15-21(14-19)28-16-17-4-6-22-18(12-17)5-7-23(30)26(22)2/h4-7,12-15H,3,8-11,16H2,1-2H3
InChIKeyBFILUKDXZQUSAJ-UHFFFAOYSA-N
XLogP5.67
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[[3-(4-ethoxyoxan-4-yl)-5-fluorophenoxy]methyl]-1-methylquinoline-2-thione with MolForge

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Related Compounds

7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoline
CID 52935975
6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one
CID 14985922
6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinoxalin-2-one
CID 14985923
[6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]quinolin-2-yl]hydrazine
CID 67091055
6-[[3-(4-ethyloxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one
CID 10022483
4-ethoxy-4-(3-fluoro-5-phenylmethoxyphenyl)-2-methyloxane
CID 67798074
2-ethyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]imidazole
CID 18920205
1-[3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole
CID 18920194
6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-1-ium;methyl sulfate
CID 11005515
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide
CID 10227917
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,2-trimethylpropanamide
CID 70104515
4-methoxy-4-[4-(naphthalen-2-ylmethoxy)phenyl]oxane
CID 14985899

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(4-ethoxyoxan-4-yl)-5-fluorophenoxy]methyl]-1-methylquinoline-2-thione?
The IUPAC name of 6-[[3-(4-ethoxyoxan-4-yl)-5-fluorophenoxy]methyl]-1-methylquinoline-2-thione (CID 87336405) is 6-[[3-(4-ethoxyoxan-4-yl)-5-fluorophenoxy]methyl]-1-methylquinoline-2-thione.
What is the SMILES notation for 6-[[3-(4-ethoxyoxan-4-yl)-5-fluorophenoxy]methyl]-1-methylquinoline-2-thione?
The canonical SMILES for 6-[[3-(4-ethoxyoxan-4-yl)-5-fluorophenoxy]methyl]-1-methylquinoline-2-thione is CCOC1(c2cc(F)cc(OCc3ccc4c(ccc(=S)n4C)c3)c2)CCOCC1.
What is the InChIKey of 6-[[3-(4-ethoxyoxan-4-yl)-5-fluorophenoxy]methyl]-1-methylquinoline-2-thione?
The InChIKey is BFILUKDXZQUSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO3S/c1-3-29-24(8-10-27-11-9-24)19-13-20(25)15-21(14-19)28-16-17-4-6-22-18(12-17)5-7-23(30)26(22)2/h4-7,12-15H,3,8-11,16H2,1-2H3.
What are the key properties of 6-[[3-(4-ethoxyoxan-4-yl)-5-fluorophenoxy]methyl]-1-methylquinoline-2-thione?
6-[[3-(4-ethoxyoxan-4-yl)-5-fluorophenoxy]methyl]-1-methylquinoline-2-thione has a molecular weight of 427.54 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(4-ethoxyoxan-4-yl)-5-fluorophenoxy]methyl]-1-methylquinoline-2-thione is sourced from PubChem (CID 87336405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).