2-(bromomethyl)-3,7-dichloro-1-benzothiophene

C9H5BrCl2S — CID 131169650

IUPAC2-(bromomethyl)-3,7-dichloro-1-benzothiophene
SMILESClc1c(CBr)sc2c(Cl)cccc12
InChIInChI=1S/C9H5BrCl2S/c10-4-7-8(12)5-2-1-3-6(11)9(5)13-7/h1-3H,4H2
InChIKeyUXQIOULVQCGCQI-UHFFFAOYSA-N
MW296.02 g/mol
LogP5.10
Rot. Bonds1

About 2-(bromomethyl)-3,7-dichloro-1-benzothiophene

2-(bromomethyl)-3,7-dichloro-1-benzothiophene (PubChem CID 131169650) has the molecular formula C9H5BrCl2S and a molecular weight of 296.02 g/mol. Its IUPAC name is 2-(bromomethyl)-3,7-dichloro-1-benzothiophene.

Molecular Properties

Compound Name2-(bromomethyl)-3,7-dichloro-1-benzothiophene
PubChem CID131169650
Molecular FormulaC9H5BrCl2S
Molecular Weight296.02 g/mol
Exact Mass293.87
IUPAC Name2-(bromomethyl)-3,7-dichloro-1-benzothiophene
SMILESClc1c(CBr)sc2c(Cl)cccc12
InChIInChI=1S/C9H5BrCl2S/c10-4-7-8(12)5-2-1-3-6(11)9(5)13-7/h1-3H,4H2
InChIKeyUXQIOULVQCGCQI-UHFFFAOYSA-N
XLogP5.10
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 ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-7-chloro-1-benzothiophen-3-ol
CID 112546241
4-bromo-6-chlorodibenzothiophene
CID 54757064
2,3-dibromo-7-chloro-1-benzothiophene
CID 118221624
7-(bromomethyl)-3-chloro-2-methyl-1-benzothiophene
CID 130788277
2-(bromomethyl)-1-benzothiophene-3,7-diol
CID 130969357
3-bromo-7-chloro-2-ethoxy-1-benzothiophene
CID 130786023
3-chloro-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130985105
1,3,6-trichlorodibenzothiophene
CID 527120
2,7-dibromo-3-chloro-1-benzothiophene
CID 130883075
N-[(3-tert-butyl-7-chloro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 114377810
7-chloro-3-(difluoromethyl)-1-benzothiophen-2-ol
CID 131146373
2,7-dichloro-1-benzothiophene-3-carboxylic acid
CID 130785966

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3,7-dichloro-1-benzothiophene?
The IUPAC name of 2-(bromomethyl)-3,7-dichloro-1-benzothiophene (CID 131169650) is 2-(bromomethyl)-3,7-dichloro-1-benzothiophene.
What is the SMILES notation for 2-(bromomethyl)-3,7-dichloro-1-benzothiophene?
The canonical SMILES for 2-(bromomethyl)-3,7-dichloro-1-benzothiophene is Clc1c(CBr)sc2c(Cl)cccc12.
What is the InChIKey of 2-(bromomethyl)-3,7-dichloro-1-benzothiophene?
The InChIKey is UXQIOULVQCGCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrCl2S/c10-4-7-8(12)5-2-1-3-6(11)9(5)13-7/h1-3H,4H2.
What are the key properties of 2-(bromomethyl)-3,7-dichloro-1-benzothiophene?
2-(bromomethyl)-3,7-dichloro-1-benzothiophene has a molecular weight of 296.02 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3,7-dichloro-1-benzothiophene is sourced from PubChem (CID 131169650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).