8-(1-methyl-2-sulfanylidenequinolin-4-yl)oxyoctyl 2-methylpropanoate

C22H31NO3S — CID 164525243

IUPAC8-(1-methyl-2-sulfanylidenequinolin-4-yl)oxyoctyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCCCCOc1cc(=S)n(C)c2ccccc12
InChIInChI=1S/C22H31NO3S/c1-17(2)22(24)26-15-11-7-5-4-6-10-14-25-20-16-21(27)23(3)19-13-9-8-12-18(19)20/h8-9,12-13,16-17H,4-7,10-11,14-15H2,1-3H3
InChIKeyGEQKCOSGOQTWPK-UHFFFAOYSA-N
MW389.56 g/mol
LogP5.83
Rot. Bonds11

About 8-(1-methyl-2-sulfanylidenequinolin-4-yl)oxyoctyl 2-methylpropanoate

8-(1-methyl-2-sulfanylidenequinolin-4-yl)oxyoctyl 2-methylpropanoate (PubChem CID 164525243) has the molecular formula C22H31NO3S and a molecular weight of 389.56 g/mol. Its IUPAC name is 8-(1-methyl-2-sulfanylidenequinolin-4-yl)oxyoctyl 2-methylpropanoate.

Molecular Properties

Compound Name8-(1-methyl-2-sulfanylidenequinolin-4-yl)oxyoctyl 2-methylpropanoate
PubChem CID164525243
Molecular FormulaC22H31NO3S
Molecular Weight389.56 g/mol
Exact Mass389.20
IUPAC Name8-(1-methyl-2-sulfanylidenequinolin-4-yl)oxyoctyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCCCCOc1cc(=S)n(C)c2ccccc12
InChIInChI=1S/C22H31NO3S/c1-17(2)22(24)26-15-11-7-5-4-6-10-14-25-20-16-21(27)23(3)19-13-9-8-12-18(19)20/h8-9,12-13,16-17H,4-7,10-11,14-15H2,1-3H3
InChIKeyGEQKCOSGOQTWPK-UHFFFAOYSA-N
XLogP5.83
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.56
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 8-(1-methyl-2-sulfanylidenequinolin-4-yl)oxyoctyl 2-methylpropanoate?
The IUPAC name of 8-(1-methyl-2-sulfanylidenequinolin-4-yl)oxyoctyl 2-methylpropanoate (CID 164525243) is 8-(1-methyl-2-sulfanylidenequinolin-4-yl)oxyoctyl 2-methylpropanoate.
What is the SMILES notation for 8-(1-methyl-2-sulfanylidenequinolin-4-yl)oxyoctyl 2-methylpropanoate?
The canonical SMILES for 8-(1-methyl-2-sulfanylidenequinolin-4-yl)oxyoctyl 2-methylpropanoate is CC(C)C(=O)OCCCCCCCCOc1cc(=S)n(C)c2ccccc12.
What is the InChIKey of 8-(1-methyl-2-sulfanylidenequinolin-4-yl)oxyoctyl 2-methylpropanoate?
The InChIKey is GEQKCOSGOQTWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3S/c1-17(2)22(24)26-15-11-7-5-4-6-10-14-25-20-16-21(27)23(3)19-13-9-8-12-18(19)20/h8-9,12-13,16-17H,4-7,10-11,14-15H2,1-3H3.
What are the key properties of 8-(1-methyl-2-sulfanylidenequinolin-4-yl)oxyoctyl 2-methylpropanoate?
8-(1-methyl-2-sulfanylidenequinolin-4-yl)oxyoctyl 2-methylpropanoate has a molecular weight of 389.56 g/mol, XLogP of 5.83, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-methyl-2-sulfanylidenequinolin-4-yl)oxyoctyl 2-methylpropanoate is sourced from PubChem (CID 164525243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).