1-chloro-6-methoxy-5-methylsulfanylisoquinoline

C11H10ClNOS — CID 22250209

IUPAC1-chloro-6-methoxy-5-methylsulfanylisoquinoline
SMILESCOc1ccc2c(Cl)nccc2c1SC
InChIInChI=1S/C11H10ClNOS/c1-14-9-4-3-8-7(10(9)15-2)5-6-13-11(8)12/h3-6H,1-2H3
InChIKeyVNANCGUHEUYASC-UHFFFAOYSA-N
MW239.73 g/mol
LogP3.62
Rot. Bonds2

About 1-chloro-6-methoxy-5-methylsulfanylisoquinoline

1-chloro-6-methoxy-5-methylsulfanylisoquinoline (PubChem CID 22250209) has the molecular formula C11H10ClNOS and a molecular weight of 239.73 g/mol. Its IUPAC name is 1-chloro-6-methoxy-5-methylsulfanylisoquinoline.

Molecular Properties

Compound Name1-chloro-6-methoxy-5-methylsulfanylisoquinoline
PubChem CID22250209
Molecular FormulaC11H10ClNOS
Molecular Weight239.73 g/mol
Exact Mass239.02
IUPAC Name1-chloro-6-methoxy-5-methylsulfanylisoquinoline
SMILESCOc1ccc2c(Cl)nccc2c1SC
InChIInChI=1S/C11H10ClNOS/c1-14-9-4-3-8-7(10(9)15-2)5-6-13-11(8)12/h3-6H,1-2H3
InChIKeyVNANCGUHEUYASC-UHFFFAOYSA-N
XLogP3.62
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-chloro-6-methoxy-5-methylsulfanylisoquinoline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-methoxy-5-methylsulfanylisoquinoline?
The IUPAC name of 1-chloro-6-methoxy-5-methylsulfanylisoquinoline (CID 22250209) is 1-chloro-6-methoxy-5-methylsulfanylisoquinoline.
What is the SMILES notation for 1-chloro-6-methoxy-5-methylsulfanylisoquinoline?
The canonical SMILES for 1-chloro-6-methoxy-5-methylsulfanylisoquinoline is COc1ccc2c(Cl)nccc2c1SC.
What is the InChIKey of 1-chloro-6-methoxy-5-methylsulfanylisoquinoline?
The InChIKey is VNANCGUHEUYASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNOS/c1-14-9-4-3-8-7(10(9)15-2)5-6-13-11(8)12/h3-6H,1-2H3.
What are the key properties of 1-chloro-6-methoxy-5-methylsulfanylisoquinoline?
1-chloro-6-methoxy-5-methylsulfanylisoquinoline has a molecular weight of 239.73 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-methoxy-5-methylsulfanylisoquinoline is sourced from PubChem (CID 22250209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).