1-benzylsulfanyl-5-bromoisoquinoline

C16H12BrNS — CID 168877814

IUPAC1-benzylsulfanyl-5-bromoisoquinoline
SMILESBrc1cccc2c(SCc3ccccc3)nccc12
InChIInChI=1S/C16H12BrNS/c17-15-8-4-7-14-13(15)9-10-18-16(14)19-11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyQJDHSNAXLNOZCI-UHFFFAOYSA-N
MW330.25 g/mol
LogP5.29
Rot. Bonds3

About 1-benzylsulfanyl-5-bromoisoquinoline

1-benzylsulfanyl-5-bromoisoquinoline (PubChem CID 168877814) has the molecular formula C16H12BrNS and a molecular weight of 330.25 g/mol. Its IUPAC name is 1-benzylsulfanyl-5-bromoisoquinoline.

Molecular Properties

Compound Name1-benzylsulfanyl-5-bromoisoquinoline
PubChem CID168877814
Molecular FormulaC16H12BrNS
Molecular Weight330.25 g/mol
Exact Mass328.99
IUPAC Name1-benzylsulfanyl-5-bromoisoquinoline
SMILESBrc1cccc2c(SCc3ccccc3)nccc12
InChIInChI=1S/C16H12BrNS/c17-15-8-4-7-14-13(15)9-10-18-16(14)19-11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyQJDHSNAXLNOZCI-UHFFFAOYSA-N
XLogP5.29
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.25
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-5-bromoisoquinoline?
The IUPAC name of 1-benzylsulfanyl-5-bromoisoquinoline (CID 168877814) is 1-benzylsulfanyl-5-bromoisoquinoline.
What is the SMILES notation for 1-benzylsulfanyl-5-bromoisoquinoline?
The canonical SMILES for 1-benzylsulfanyl-5-bromoisoquinoline is Brc1cccc2c(SCc3ccccc3)nccc12.
What is the InChIKey of 1-benzylsulfanyl-5-bromoisoquinoline?
The InChIKey is QJDHSNAXLNOZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNS/c17-15-8-4-7-14-13(15)9-10-18-16(14)19-11-12-5-2-1-3-6-12/h1-10H,11H2.
What are the key properties of 1-benzylsulfanyl-5-bromoisoquinoline?
1-benzylsulfanyl-5-bromoisoquinoline has a molecular weight of 330.25 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-5-bromoisoquinoline is sourced from PubChem (CID 168877814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).