S-octyl 2-(5-chloroquinolin-8-yl)oxyethanethioate

C19H24ClNO2S — CID 23180345

IUPACS-octyl 2-(5-chloroquinolin-8-yl)oxyethanethioate
SMILESCCCCCCCCSC(=O)COc1ccc(Cl)c2cccnc12
InChIInChI=1S/C19H24ClNO2S/c1-2-3-4-5-6-7-13-24-18(22)14-23-17-11-10-16(20)15-9-8-12-21-19(15)17/h8-12H,2-7,13-14H2,1H3
InChIKeyPNLXCHGMECKKDN-UHFFFAOYSA-N
MW365.93 g/mol
LogP5.89
Rot. Bonds10

About S-octyl 2-(5-chloroquinolin-8-yl)oxyethanethioate

S-octyl 2-(5-chloroquinolin-8-yl)oxyethanethioate (PubChem CID 23180345) has the molecular formula C19H24ClNO2S and a molecular weight of 365.93 g/mol. Its IUPAC name is S-octyl 2-(5-chloroquinolin-8-yl)oxyethanethioate.

Molecular Properties

Compound NameS-octyl 2-(5-chloroquinolin-8-yl)oxyethanethioate
PubChem CID23180345
Molecular FormulaC19H24ClNO2S
Molecular Weight365.93 g/mol
Exact Mass365.12
IUPAC NameS-octyl 2-(5-chloroquinolin-8-yl)oxyethanethioate
SMILESCCCCCCCCSC(=O)COc1ccc(Cl)c2cccnc12
InChIInChI=1S/C19H24ClNO2S/c1-2-3-4-5-6-7-13-24-18(22)14-23-17-11-10-16(20)15-9-8-12-21-19(15)17/h8-12H,2-7,13-14H2,1H3
InChIKeyPNLXCHGMECKKDN-UHFFFAOYSA-N
XLogP5.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.93
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-octyl 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

methyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 15257198
O-dodecyl 2-(5-chloroquinolin-8-yl)oxyethanethioate
CID 19839509
heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;hydrate
CID 66905962
2-methylhexyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 140972569
N-butan-2-yl-2-(5-chloroquinolin-8-yl)oxyacetamide
CID 47104754
propan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 19390515
2-(5-chloroquinolin-8-yl)oxy-N-[3-(methylamino)propyl]acetamide;dihydrochloride
CID 119430250
[[1-amino-2-(5-chloroquinolin-8-yl)oxyethylidene]amino] propanoate
CID 71320054
2-(5-chloroquinolin-8-yl)oxy-N-(3-ethoxypropyl)acetamide
CID 51172402
2-(5-chloroquinolin-8-yl)oxy-N-[2-(ethylamino)ethyl]acetamide
CID 119505408
2-(5-chloroquinolin-8-yl)oxy-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride
CID 119505407
5-chloro-8-(5-chloropentoxy)quinoline
CID 43348411

Frequently Asked Questions

What is the IUPAC name of S-octyl 2-(5-chloroquinolin-8-yl)oxyethanethioate?
The IUPAC name of S-octyl 2-(5-chloroquinolin-8-yl)oxyethanethioate (CID 23180345) is S-octyl 2-(5-chloroquinolin-8-yl)oxyethanethioate.
What is the SMILES notation for S-octyl 2-(5-chloroquinolin-8-yl)oxyethanethioate?
The canonical SMILES for S-octyl 2-(5-chloroquinolin-8-yl)oxyethanethioate is CCCCCCCCSC(=O)COc1ccc(Cl)c2cccnc12.
What is the InChIKey of S-octyl 2-(5-chloroquinolin-8-yl)oxyethanethioate?
The InChIKey is PNLXCHGMECKKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO2S/c1-2-3-4-5-6-7-13-24-18(22)14-23-17-11-10-16(20)15-9-8-12-21-19(15)17/h8-12H,2-7,13-14H2,1H3.
What are the key properties of S-octyl 2-(5-chloroquinolin-8-yl)oxyethanethioate?
S-octyl 2-(5-chloroquinolin-8-yl)oxyethanethioate has a molecular weight of 365.93 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-octyl 2-(5-chloroquinolin-8-yl)oxyethanethioate is sourced from PubChem (CID 23180345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).