3-(bromomethyl)-4,7-dichloro-1-benzothiophene

C9H5BrCl2S — CID 91881957

IUPAC3-(bromomethyl)-4,7-dichloro-1-benzothiophene
SMILESClc1ccc(Cl)c2c(CBr)csc12
InChIInChI=1S/C9H5BrCl2S/c10-3-5-4-13-9-7(12)2-1-6(11)8(5)9/h1-2,4H,3H2
InChIKeyRSSKPCGYPYMDGP-UHFFFAOYSA-N
MW296.02 g/mol
LogP5.10
Rot. Bonds1

About 3-(bromomethyl)-4,7-dichloro-1-benzothiophene

3-(bromomethyl)-4,7-dichloro-1-benzothiophene (PubChem CID 91881957) has the molecular formula C9H5BrCl2S and a molecular weight of 296.02 g/mol. Its IUPAC name is 3-(bromomethyl)-4,7-dichloro-1-benzothiophene.

Molecular Properties

Compound Name3-(bromomethyl)-4,7-dichloro-1-benzothiophene
PubChem CID91881957
Molecular FormulaC9H5BrCl2S
Molecular Weight296.02 g/mol
Exact Mass293.87
IUPAC Name3-(bromomethyl)-4,7-dichloro-1-benzothiophene
SMILESClc1ccc(Cl)c2c(CBr)csc12
InChIInChI=1S/C9H5BrCl2S/c10-3-5-4-13-9-7(12)2-1-6(11)8(5)9/h1-2,4H,3H2
InChIKeyRSSKPCGYPYMDGP-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

3-(bromomethyl)-7-chloro-1-benzothiophen-4-amine
CID 91881962
3-(bromomethyl)-5-chloro-1-benzothiophen-4-ol
CID 130792713
4-(bromomethyl)-3-chloro-1-benzothiophen-7-ol
CID 130792308
4,7-dichloro-3-methyl-1-benzothiophene
CID 91881908
3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene
CID 131075995
5-(bromomethyl)-1,4-dichloronaphthalene
CID 67907571
[3-(bromomethyl)-4-chloro-1-benzothiophen-6-yl]methanol
CID 131014350
7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene
CID 131030878
3-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-7-thiol
CID 131146004
3-(bromomethyl)-7-chloro-5-methylsulfanyl-1-benzothiophene
CID 131080277
3-(bromomethyl)-5-chloro-1-benzothiophen-7-amine
CID 130883393
6-(bromomethyl)-7-chloro-3-iodo-1-benzothiophene
CID 131053609

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4,7-dichloro-1-benzothiophene?
The IUPAC name of 3-(bromomethyl)-4,7-dichloro-1-benzothiophene (CID 91881957) is 3-(bromomethyl)-4,7-dichloro-1-benzothiophene.
What is the SMILES notation for 3-(bromomethyl)-4,7-dichloro-1-benzothiophene?
The canonical SMILES for 3-(bromomethyl)-4,7-dichloro-1-benzothiophene is Clc1ccc(Cl)c2c(CBr)csc12.
What is the InChIKey of 3-(bromomethyl)-4,7-dichloro-1-benzothiophene?
The InChIKey is RSSKPCGYPYMDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrCl2S/c10-3-5-4-13-9-7(12)2-1-6(11)8(5)9/h1-2,4H,3H2.
What are the key properties of 3-(bromomethyl)-4,7-dichloro-1-benzothiophene?
3-(bromomethyl)-4,7-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 3-(bromomethyl)-4,7-dichloro-1-benzothiophene is sourced from PubChem (CID 91881957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).