6-methoxyhexyl-methylidene-oxo-(quinolin-3-ylmethyl)-λ6-sulfane

C18H25NO2S — CID 142246181

IUPAC6-methoxyhexyl-methylidene-oxo-(quinolin-3-ylmethyl)-λ6-sulfane
SMILESC=S(=O)(CCCCCCOC)Cc1cnc2ccccc2c1
InChIInChI=1S/C18H25NO2S/c1-21-11-7-3-4-8-12-22(2,20)15-16-13-17-9-5-6-10-18(17)19-14-16/h5-6,9-10,13-14H,2-4,7-8,11-12,15H2,1H3
InChIKeyFSXQNYNDBJCLOV-UHFFFAOYSA-N
MW319.47 g/mol
LogP3.66
Rot. Bonds9

About 6-methoxyhexyl-methylidene-oxo-(quinolin-3-ylmethyl)-λ6-sulfane

6-methoxyhexyl-methylidene-oxo-(quinolin-3-ylmethyl)-λ6-sulfane (PubChem CID 142246181) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is 6-methoxyhexyl-methylidene-oxo-(quinolin-3-ylmethyl)-λ6-sulfane.

Molecular Properties

Compound Name6-methoxyhexyl-methylidene-oxo-(quinolin-3-ylmethyl)-λ6-sulfane
PubChem CID142246181
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC Name6-methoxyhexyl-methylidene-oxo-(quinolin-3-ylmethyl)-λ6-sulfane
SMILESC=S(=O)(CCCCCCOC)Cc1cnc2ccccc2c1
InChIInChI=1S/C18H25NO2S/c1-21-11-7-3-4-8-12-22(2,20)15-16-13-17-9-5-6-10-18(17)19-14-16/h5-6,9-10,13-14H,2-4,7-8,11-12,15H2,1H3
InChIKeyFSXQNYNDBJCLOV-UHFFFAOYSA-N
XLogP3.66
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxyhexyl-methylidene-oxo-(quinolin-3-ylmethyl)-λ6-sulfane?
The IUPAC name of 6-methoxyhexyl-methylidene-oxo-(quinolin-3-ylmethyl)-λ6-sulfane (CID 142246181) is 6-methoxyhexyl-methylidene-oxo-(quinolin-3-ylmethyl)-λ6-sulfane.
What is the SMILES notation for 6-methoxyhexyl-methylidene-oxo-(quinolin-3-ylmethyl)-λ6-sulfane?
The canonical SMILES for 6-methoxyhexyl-methylidene-oxo-(quinolin-3-ylmethyl)-λ6-sulfane is C=S(=O)(CCCCCCOC)Cc1cnc2ccccc2c1.
What is the InChIKey of 6-methoxyhexyl-methylidene-oxo-(quinolin-3-ylmethyl)-λ6-sulfane?
The InChIKey is FSXQNYNDBJCLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2S/c1-21-11-7-3-4-8-12-22(2,20)15-16-13-17-9-5-6-10-18(17)19-14-16/h5-6,9-10,13-14H,2-4,7-8,11-12,15H2,1H3.
What are the key properties of 6-methoxyhexyl-methylidene-oxo-(quinolin-3-ylmethyl)-λ6-sulfane?
6-methoxyhexyl-methylidene-oxo-(quinolin-3-ylmethyl)-λ6-sulfane has a molecular weight of 319.47 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxyhexyl-methylidene-oxo-(quinolin-3-ylmethyl)-λ6-sulfane is sourced from PubChem (CID 142246181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).