4-bromo-8-chloro-3,4-dihydro-2H-thiochromene

C9H8BrClS — CID 130137615

IUPAC4-bromo-8-chloro-3,4-dihydro-2H-thiochromene
SMILESClc1cccc2c1SCCC2Br
InChIInChI=1S/C9H8BrClS/c10-7-4-5-12-9-6(7)2-1-3-8(9)11/h1-3,7H,4-5H2
InChIKeyBGKSLKJGWDKEGC-UHFFFAOYSA-N
MW263.59 g/mol
LogP4.27
Rot. Bonds

About 4-bromo-8-chloro-3,4-dihydro-2H-thiochromene

4-bromo-8-chloro-3,4-dihydro-2H-thiochromene (PubChem CID 130137615) has the molecular formula C9H8BrClS and a molecular weight of 263.59 g/mol. Its IUPAC name is 4-bromo-8-chloro-3,4-dihydro-2H-thiochromene.

Molecular Properties

Compound Name4-bromo-8-chloro-3,4-dihydro-2H-thiochromene
PubChem CID130137615
Molecular FormulaC9H8BrClS
Molecular Weight263.59 g/mol
Exact Mass261.92
IUPAC Name4-bromo-8-chloro-3,4-dihydro-2H-thiochromene
SMILESClc1cccc2c1SCCC2Br
InChIInChI=1S/C9H8BrClS/c10-7-4-5-12-9-6(7)2-1-3-8(9)11/h1-3,7H,4-5H2
InChIKeyBGKSLKJGWDKEGC-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.59
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromo-8-chloro-3,4-dihydro-2H-thiochromene 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 4-bromo-8-chloro-3,4-dihydro-2H-thiochromene?
The IUPAC name of 4-bromo-8-chloro-3,4-dihydro-2H-thiochromene (CID 130137615) is 4-bromo-8-chloro-3,4-dihydro-2H-thiochromene.
What is the SMILES notation for 4-bromo-8-chloro-3,4-dihydro-2H-thiochromene?
The canonical SMILES for 4-bromo-8-chloro-3,4-dihydro-2H-thiochromene is Clc1cccc2c1SCCC2Br.
What is the InChIKey of 4-bromo-8-chloro-3,4-dihydro-2H-thiochromene?
The InChIKey is BGKSLKJGWDKEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClS/c10-7-4-5-12-9-6(7)2-1-3-8(9)11/h1-3,7H,4-5H2.
What are the key properties of 4-bromo-8-chloro-3,4-dihydro-2H-thiochromene?
4-bromo-8-chloro-3,4-dihydro-2H-thiochromene has a molecular weight of 263.59 g/mol, XLogP of 4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-8-chloro-3,4-dihydro-2H-thiochromene is sourced from PubChem (CID 130137615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).