6-benzylsulfanyl-1-chloro-4-fluoroisoquinoline

C16H11ClFNS — CID 86687424

IUPAC6-benzylsulfanyl-1-chloro-4-fluoroisoquinoline
SMILESFc1cnc(Cl)c2ccc(SCc3ccccc3)cc12
InChIInChI=1S/C16H11ClFNS/c17-16-13-7-6-12(8-14(13)15(18)9-19-16)20-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyGQWHUGYTCWEZGJ-UHFFFAOYSA-N
MW303.79 g/mol
LogP5.32
Rot. Bonds3

About 6-benzylsulfanyl-1-chloro-4-fluoroisoquinoline

6-benzylsulfanyl-1-chloro-4-fluoroisoquinoline (PubChem CID 86687424) has the molecular formula C16H11ClFNS and a molecular weight of 303.79 g/mol. Its IUPAC name is 6-benzylsulfanyl-1-chloro-4-fluoroisoquinoline.

Molecular Properties

Compound Name6-benzylsulfanyl-1-chloro-4-fluoroisoquinoline
PubChem CID86687424
Molecular FormulaC16H11ClFNS
Molecular Weight303.79 g/mol
Exact Mass303.03
IUPAC Name6-benzylsulfanyl-1-chloro-4-fluoroisoquinoline
SMILESFc1cnc(Cl)c2ccc(SCc3ccccc3)cc12
InChIInChI=1S/C16H11ClFNS/c17-16-13-7-6-12(8-14(13)15(18)9-19-16)20-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyGQWHUGYTCWEZGJ-UHFFFAOYSA-N
XLogP5.32
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.79
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-benzylsulfanyl-1-chloro-4-fluoroisoquinoline?
The IUPAC name of 6-benzylsulfanyl-1-chloro-4-fluoroisoquinoline (CID 86687424) is 6-benzylsulfanyl-1-chloro-4-fluoroisoquinoline.
What is the SMILES notation for 6-benzylsulfanyl-1-chloro-4-fluoroisoquinoline?
The canonical SMILES for 6-benzylsulfanyl-1-chloro-4-fluoroisoquinoline is Fc1cnc(Cl)c2ccc(SCc3ccccc3)cc12.
What is the InChIKey of 6-benzylsulfanyl-1-chloro-4-fluoroisoquinoline?
The InChIKey is GQWHUGYTCWEZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNS/c17-16-13-7-6-12(8-14(13)15(18)9-19-16)20-10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 6-benzylsulfanyl-1-chloro-4-fluoroisoquinoline?
6-benzylsulfanyl-1-chloro-4-fluoroisoquinoline has a molecular weight of 303.79 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-1-chloro-4-fluoroisoquinoline is sourced from PubChem (CID 86687424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).