4-bromo-3-chloro-2-(chloromethyl)-1-benzothiophene

C9H5BrCl2S — CID 130820859

IUPAC4-bromo-3-chloro-2-(chloromethyl)-1-benzothiophene
SMILESClCc1sc2cccc(Br)c2c1Cl
InChIInChI=1S/C9H5BrCl2S/c10-5-2-1-3-6-8(5)9(12)7(4-11)13-6/h1-3H,4H2
InChIKeyFUVOKVCKVZVNME-UHFFFAOYSA-N
MW296.02 g/mol
LogP5.06
Rot. Bonds1

About 4-bromo-3-chloro-2-(chloromethyl)-1-benzothiophene

4-bromo-3-chloro-2-(chloromethyl)-1-benzothiophene (PubChem CID 130820859) has the molecular formula C9H5BrCl2S and a molecular weight of 296.02 g/mol. Its IUPAC name is 4-bromo-3-chloro-2-(chloromethyl)-1-benzothiophene.

Molecular Properties

Compound Name4-bromo-3-chloro-2-(chloromethyl)-1-benzothiophene
PubChem CID130820859
Molecular FormulaC9H5BrCl2S
Molecular Weight296.02 g/mol
Exact Mass293.87
IUPAC Name4-bromo-3-chloro-2-(chloromethyl)-1-benzothiophene
SMILESClCc1sc2cccc(Br)c2c1Cl
InChIInChI=1S/C9H5BrCl2S/c10-5-2-1-3-6-8(5)9(12)7(4-11)13-6/h1-3H,4H2
InChIKeyFUVOKVCKVZVNME-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.02
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromo-3-chloro-2-(chloromethyl)-1-benzothiophene 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-bromo-3-chloro-1-benzothiophen-2-yl)methanol
CID 130821214
3,4-dibromo-2-methyl-1-benzothiophene
CID 131074757
2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol
CID 130956097
3-amino-2-(chloromethyl)-1-benzothiophen-4-ol
CID 131215373
[2-bromo-4-(chloromethyl)-1-benzothiophen-3-yl]methanol
CID 131033753
2-(chloromethyl)-4-methyl-1-benzothiophene-3-carbonitrile
CID 130885331
7-bromo-2-(chloromethyl)-1-benzothiophen-3-amine
CID 130866068
3-(chloromethyl)-2-fluoro-1-benzothiophen-4-ol
CID 130970873
3-bromo-2-ethyl-1-benzothiophen-4-ol
CID 22737147
3-bromo-4-(chloromethyl)-1-benzothiophene-2-carbonitrile
CID 130788905
methyl 4-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate
CID 131377230
3-chloro-2,4-dimethyl-1-benzothiophene;ethane
CID 143520176

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-2-(chloromethyl)-1-benzothiophene?
The IUPAC name of 4-bromo-3-chloro-2-(chloromethyl)-1-benzothiophene (CID 130820859) is 4-bromo-3-chloro-2-(chloromethyl)-1-benzothiophene.
What is the SMILES notation for 4-bromo-3-chloro-2-(chloromethyl)-1-benzothiophene?
The canonical SMILES for 4-bromo-3-chloro-2-(chloromethyl)-1-benzothiophene is ClCc1sc2cccc(Br)c2c1Cl.
What is the InChIKey of 4-bromo-3-chloro-2-(chloromethyl)-1-benzothiophene?
The InChIKey is FUVOKVCKVZVNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrCl2S/c10-5-2-1-3-6-8(5)9(12)7(4-11)13-6/h1-3H,4H2.
What are the key properties of 4-bromo-3-chloro-2-(chloromethyl)-1-benzothiophene?
4-bromo-3-chloro-2-(chloromethyl)-1-benzothiophene has a molecular weight of 296.02 g/mol, XLogP of 5.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-2-(chloromethyl)-1-benzothiophene is sourced from PubChem (CID 130820859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).