4-bromo-5,6-dichloro-3,4-dihydro-2H-thiochromene

C9H7BrCl2S — CID 131137957

IUPAC4-bromo-5,6-dichloro-3,4-dihydro-2H-thiochromene
SMILESClc1ccc2c(c1Cl)C(Br)CCS2
InChIInChI=1S/C9H7BrCl2S/c10-5-3-4-13-7-2-1-6(11)9(12)8(5)7/h1-2,5H,3-4H2
InChIKeyAXZCBMZLGDPYHT-UHFFFAOYSA-N
MW298.03 g/mol
LogP4.93
Rot. Bonds

About 4-bromo-5,6-dichloro-3,4-dihydro-2H-thiochromene

4-bromo-5,6-dichloro-3,4-dihydro-2H-thiochromene (PubChem CID 131137957) has the molecular formula C9H7BrCl2S and a molecular weight of 298.03 g/mol. Its IUPAC name is 4-bromo-5,6-dichloro-3,4-dihydro-2H-thiochromene.

Molecular Properties

Compound Name4-bromo-5,6-dichloro-3,4-dihydro-2H-thiochromene
PubChem CID131137957
Molecular FormulaC9H7BrCl2S
Molecular Weight298.03 g/mol
Exact Mass295.88
IUPAC Name4-bromo-5,6-dichloro-3,4-dihydro-2H-thiochromene
SMILESClc1ccc2c(c1Cl)C(Br)CCS2
InChIInChI=1S/C9H7BrCl2S/c10-5-3-4-13-7-2-1-6(11)9(12)8(5)7/h1-2,5H,3-4H2
InChIKeyAXZCBMZLGDPYHT-UHFFFAOYSA-N
XLogP4.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.03
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromo-5,6-dichloro-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

Related Compounds

4-cyclopropyl-5,6-difluoro-3,4-dihydro-2H-thiochromene
CID 123463502
(4S)-5-bromo-3,4-dihydro-2H-thiochromen-4-amine
CID 130625445
N-(4-bromo-2,6-dichlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 63425801
(2S)-2-(2,3,6-trichlorophenyl)pyrrolidine
CID 130622124
2,3-dichloro-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 46656545
4-amino-5,6-dichloro-2,3-dihydrothiochromene-4-carboxylic acid
CID 82626567
(2R)-2-(2,3,6-trichlorophenyl)pyrrolidine;hydrochloride
CID 171196089
(4R)-4-amino-3,4-dihydro-2H-thiochromen-5-ol
CID 131036789
2-(6,7-dichloro-3,4-dihydro-2H-thiochromen-4-yl)ethanamine
CID 82624140
5-chloro-4-cyclopropyl-8-fluoro-3,4-dihydro-2H-thiochromene
CID 123979166
N-(2-bromo-3-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 103477914
5,6-dichloro-1,2,3,4-tetrahydroquinoline-4-thiol
CID 130820585

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5,6-dichloro-3,4-dihydro-2H-thiochromene?
The IUPAC name of 4-bromo-5,6-dichloro-3,4-dihydro-2H-thiochromene (CID 131137957) is 4-bromo-5,6-dichloro-3,4-dihydro-2H-thiochromene.
What is the SMILES notation for 4-bromo-5,6-dichloro-3,4-dihydro-2H-thiochromene?
The canonical SMILES for 4-bromo-5,6-dichloro-3,4-dihydro-2H-thiochromene is Clc1ccc2c(c1Cl)C(Br)CCS2.
What is the InChIKey of 4-bromo-5,6-dichloro-3,4-dihydro-2H-thiochromene?
The InChIKey is AXZCBMZLGDPYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrCl2S/c10-5-3-4-13-7-2-1-6(11)9(12)8(5)7/h1-2,5H,3-4H2.
What are the key properties of 4-bromo-5,6-dichloro-3,4-dihydro-2H-thiochromene?
4-bromo-5,6-dichloro-3,4-dihydro-2H-thiochromene has a molecular weight of 298.03 g/mol, XLogP of 4.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5,6-dichloro-3,4-dihydro-2H-thiochromene is sourced from PubChem (CID 131137957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).