4-bromo-8,8a-dihydro-2H-isoquinoline-1-thione

C9H8BrNS — CID 121302035

IUPAC4-bromo-8,8a-dihydro-2H-isoquinoline-1-thione
SMILESS=C1NC=C(Br)C2=CC=CCC12
InChIInChI=1S/C9H8BrNS/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h1-3,5,7H,4H2,(H,11,12)
InChIKeyMLPNKTOQMWMEQN-UHFFFAOYSA-N
MW242.14 g/mol
LogP2.66
Rot. Bonds

About 4-bromo-8,8a-dihydro-2H-isoquinoline-1-thione

4-bromo-8,8a-dihydro-2H-isoquinoline-1-thione (PubChem CID 121302035) has the molecular formula C9H8BrNS and a molecular weight of 242.14 g/mol. Its IUPAC name is 4-bromo-8,8a-dihydro-2H-isoquinoline-1-thione.

Molecular Properties

Compound Name4-bromo-8,8a-dihydro-2H-isoquinoline-1-thione
PubChem CID121302035
Molecular FormulaC9H8BrNS
Molecular Weight242.14 g/mol
Exact Mass240.96
IUPAC Name4-bromo-8,8a-dihydro-2H-isoquinoline-1-thione
SMILESS=C1NC=C(Br)C2=CC=CCC12
InChIInChI=1S/C9H8BrNS/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h1-3,5,7H,4H2,(H,11,12)
InChIKeyMLPNKTOQMWMEQN-UHFFFAOYSA-N
XLogP2.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-8,8a-dihydro-2H-isoquinoline-1-thione?
The IUPAC name of 4-bromo-8,8a-dihydro-2H-isoquinoline-1-thione (CID 121302035) is 4-bromo-8,8a-dihydro-2H-isoquinoline-1-thione.
What is the SMILES notation for 4-bromo-8,8a-dihydro-2H-isoquinoline-1-thione?
The canonical SMILES for 4-bromo-8,8a-dihydro-2H-isoquinoline-1-thione is S=C1NC=C(Br)C2=CC=CCC12.
What is the InChIKey of 4-bromo-8,8a-dihydro-2H-isoquinoline-1-thione?
The InChIKey is MLPNKTOQMWMEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNS/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h1-3,5,7H,4H2,(H,11,12).
What are the key properties of 4-bromo-8,8a-dihydro-2H-isoquinoline-1-thione?
4-bromo-8,8a-dihydro-2H-isoquinoline-1-thione has a molecular weight of 242.14 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-8,8a-dihydro-2H-isoquinoline-1-thione is sourced from PubChem (CID 121302035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).