O-dodecyl 2-(5-chloroquinolin-8-yl)oxyethanethioate

C23H32ClNO2S — CID 19839509

IUPACO-dodecyl 2-(5-chloroquinolin-8-yl)oxyethanethioate
SMILESCCCCCCCCCCCCOC(=S)COc1ccc(Cl)c2cccnc12
InChIInChI=1S/C23H32ClNO2S/c1-2-3-4-5-6-7-8-9-10-11-17-26-22(28)18-27-21-15-14-20(24)19-13-12-16-25-23(19)21/h12-16H,2-11,17-18H2,1H3
InChIKeyKBZITFFGDXXSRH-UHFFFAOYSA-N
MW422.03 g/mol
LogP7.53
Rot. Bonds14

About O-dodecyl 2-(5-chloroquinolin-8-yl)oxyethanethioate

O-dodecyl 2-(5-chloroquinolin-8-yl)oxyethanethioate (PubChem CID 19839509) has the molecular formula C23H32ClNO2S and a molecular weight of 422.03 g/mol. Its IUPAC name is O-dodecyl 2-(5-chloroquinolin-8-yl)oxyethanethioate.

Molecular Properties

Compound NameO-dodecyl 2-(5-chloroquinolin-8-yl)oxyethanethioate
PubChem CID19839509
Molecular FormulaC23H32ClNO2S
Molecular Weight422.03 g/mol
Exact Mass421.18
IUPAC NameO-dodecyl 2-(5-chloroquinolin-8-yl)oxyethanethioate
SMILESCCCCCCCCCCCCOC(=S)COc1ccc(Cl)c2cccnc12
InChIInChI=1S/C23H32ClNO2S/c1-2-3-4-5-6-7-8-9-10-11-17-26-22(28)18-27-21-15-14-20(24)19-13-12-16-25-23(19)21/h12-16H,2-11,17-18H2,1H3
InChIKeyKBZITFFGDXXSRH-UHFFFAOYSA-N
XLogP7.53
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.03
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-dodecyl 2-(5-chloroquinolin-8-yl)oxyethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-octyl 2-(5-chloroquinolin-8-yl)oxyethanethioate
CID 23180345
5-(5-chloroquinolin-8-yl)oxypentan-1-amine
CID 54965610
5-chloro-8-(6-chlorohexoxy)quinoline
CID 55193642
5-chloro-8-(5-chloropentoxy)quinoline
CID 43348411
heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;hydrate
CID 66905962
2-methylhexyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 140972569
methyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 15257198
[[1-amino-2-(5-chloroquinolin-8-yl)oxyethylidene]amino] propanoate
CID 71320054
N-butan-2-yl-2-(5-chloroquinolin-8-yl)oxyacetamide
CID 47104754
2-(5-chloroquinolin-8-yl)oxy-N-(3-ethoxypropyl)acetamide
CID 51172402
potassium 3-(5-chloroquinolin-8-yl)oxyprop-1-en-2-yl-trifluoroboranuide
CID 106746593
2-(5-chloroquinolin-8-yl)oxy-N,N-diethylethanamine
CID 146013303

Frequently Asked Questions

What is the IUPAC name of O-dodecyl 2-(5-chloroquinolin-8-yl)oxyethanethioate?
The IUPAC name of O-dodecyl 2-(5-chloroquinolin-8-yl)oxyethanethioate (CID 19839509) is O-dodecyl 2-(5-chloroquinolin-8-yl)oxyethanethioate.
What is the SMILES notation for O-dodecyl 2-(5-chloroquinolin-8-yl)oxyethanethioate?
The canonical SMILES for O-dodecyl 2-(5-chloroquinolin-8-yl)oxyethanethioate is CCCCCCCCCCCCOC(=S)COc1ccc(Cl)c2cccnc12.
What is the InChIKey of O-dodecyl 2-(5-chloroquinolin-8-yl)oxyethanethioate?
The InChIKey is KBZITFFGDXXSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClNO2S/c1-2-3-4-5-6-7-8-9-10-11-17-26-22(28)18-27-21-15-14-20(24)19-13-12-16-25-23(19)21/h12-16H,2-11,17-18H2,1H3.
What are the key properties of O-dodecyl 2-(5-chloroquinolin-8-yl)oxyethanethioate?
O-dodecyl 2-(5-chloroquinolin-8-yl)oxyethanethioate has a molecular weight of 422.03 g/mol, XLogP of 7.53, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-dodecyl 2-(5-chloroquinolin-8-yl)oxyethanethioate is sourced from PubChem (CID 19839509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).