5-bromo-3-chloro-8-(3-methylsulfanylcyclobutyl)oxyisoquinoline

C14H13BrClNOS — CID 166483723

IUPAC5-bromo-3-chloro-8-(3-methylsulfanylcyclobutyl)oxyisoquinoline
SMILESCSC1CC(Oc2ccc(Br)c3cc(Cl)ncc23)C1
InChIInChI=1S/C14H13BrClNOS/c1-19-9-4-8(5-9)18-13-3-2-12(15)10-6-14(16)17-7-11(10)13/h2-3,6-9H,4-5H2,1H3
InChIKeyFWGRTKOCRWTVMS-UHFFFAOYSA-N
MW358.69 g/mol
LogP4.92
Rot. Bonds3

About 5-bromo-3-chloro-8-(3-methylsulfanylcyclobutyl)oxyisoquinoline

5-bromo-3-chloro-8-(3-methylsulfanylcyclobutyl)oxyisoquinoline (PubChem CID 166483723) has the molecular formula C14H13BrClNOS and a molecular weight of 358.69 g/mol. Its IUPAC name is 5-bromo-3-chloro-8-(3-methylsulfanylcyclobutyl)oxyisoquinoline.

Molecular Properties

Compound Name5-bromo-3-chloro-8-(3-methylsulfanylcyclobutyl)oxyisoquinoline
PubChem CID166483723
Molecular FormulaC14H13BrClNOS
Molecular Weight358.69 g/mol
Exact Mass356.96
IUPAC Name5-bromo-3-chloro-8-(3-methylsulfanylcyclobutyl)oxyisoquinoline
SMILESCSC1CC(Oc2ccc(Br)c3cc(Cl)ncc23)C1
InChIInChI=1S/C14H13BrClNOS/c1-19-9-4-8(5-9)18-13-3-2-12(15)10-6-14(16)17-7-11(10)13/h2-3,6-9H,4-5H2,1H3
InChIKeyFWGRTKOCRWTVMS-UHFFFAOYSA-N
XLogP4.92
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.69
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-8-(3-methylsulfanylcyclobutyl)oxyisoquinoline?
The IUPAC name of 5-bromo-3-chloro-8-(3-methylsulfanylcyclobutyl)oxyisoquinoline (CID 166483723) is 5-bromo-3-chloro-8-(3-methylsulfanylcyclobutyl)oxyisoquinoline.
What is the SMILES notation for 5-bromo-3-chloro-8-(3-methylsulfanylcyclobutyl)oxyisoquinoline?
The canonical SMILES for 5-bromo-3-chloro-8-(3-methylsulfanylcyclobutyl)oxyisoquinoline is CSC1CC(Oc2ccc(Br)c3cc(Cl)ncc23)C1.
What is the InChIKey of 5-bromo-3-chloro-8-(3-methylsulfanylcyclobutyl)oxyisoquinoline?
The InChIKey is FWGRTKOCRWTVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNOS/c1-19-9-4-8(5-9)18-13-3-2-12(15)10-6-14(16)17-7-11(10)13/h2-3,6-9H,4-5H2,1H3.
What are the key properties of 5-bromo-3-chloro-8-(3-methylsulfanylcyclobutyl)oxyisoquinoline?
5-bromo-3-chloro-8-(3-methylsulfanylcyclobutyl)oxyisoquinoline has a molecular weight of 358.69 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloro-8-(3-methylsulfanylcyclobutyl)oxyisoquinoline is sourced from PubChem (CID 166483723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).