3-bromo-2-(bromomethyl)-5-chloro-1-benzothiophene

C9H5Br2ClS — CID 130971721

IUPAC3-bromo-2-(bromomethyl)-5-chloro-1-benzothiophene
SMILESClc1ccc2sc(CBr)c(Br)c2c1
InChIInChI=1S/C9H5Br2ClS/c10-4-8-9(11)6-3-5(12)1-2-7(6)13-8/h1-3H,4H2
InChIKeyOIDVLWVIBUNCQR-UHFFFAOYSA-N
MW340.47 g/mol
LogP5.21
Rot. Bonds1

About 3-bromo-2-(bromomethyl)-5-chloro-1-benzothiophene

3-bromo-2-(bromomethyl)-5-chloro-1-benzothiophene (PubChem CID 130971721) has the molecular formula C9H5Br2ClS and a molecular weight of 340.47 g/mol. Its IUPAC name is 3-bromo-2-(bromomethyl)-5-chloro-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-2-(bromomethyl)-5-chloro-1-benzothiophene
PubChem CID130971721
Molecular FormulaC9H5Br2ClS
Molecular Weight340.47 g/mol
Exact Mass337.82
IUPAC Name3-bromo-2-(bromomethyl)-5-chloro-1-benzothiophene
SMILESClc1ccc2sc(CBr)c(Br)c2c1
InChIInChI=1S/C9H5Br2ClS/c10-4-8-9(11)6-3-5(12)1-2-7(6)13-8/h1-3H,4H2
InChIKeyOIDVLWVIBUNCQR-UHFFFAOYSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 55.21
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-(2-bromo-5-chloro-1-benzothiophen-3-yl)propan-1-amine
CID 170868060
3,5-dichloro-2-methyl-1-benzothiophene
CID 59511137
2-(bromomethyl)-3,5-difluoro-1-benzothiophene
CID 131223463
4-bromo-5-(bromomethyl)-2-ethyl-1-benzothiophene
CID 130792061
3-(2-bromo-5-chloro-1-benzothiophen-3-yl)-N,N-dimethylpropan-1-amine
CID 170866860
5-chloro-3-methyl-2-methylsulfonyl-1-benzothiophene
CID 58861002
(3,6-dichloro-1-benzothiophen-2-yl)methanamine
CID 82363899
5-chloro-2-methyl-1-benzothiophen-3-ol
CID 90918117
5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene
CID 11266391
6-bromo-10-chloronaphtho[2,1-b][1]benzothiole
CID 155763696
N-[(5-chloro-3-ethyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 113459877
N-[1-(3,5-dichloro-1-benzothiophen-2-yl)propan-2-yloxy]-N-methylhydroxylamine
CID 172836773

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(bromomethyl)-5-chloro-1-benzothiophene?
The IUPAC name of 3-bromo-2-(bromomethyl)-5-chloro-1-benzothiophene (CID 130971721) is 3-bromo-2-(bromomethyl)-5-chloro-1-benzothiophene.
What is the SMILES notation for 3-bromo-2-(bromomethyl)-5-chloro-1-benzothiophene?
The canonical SMILES for 3-bromo-2-(bromomethyl)-5-chloro-1-benzothiophene is Clc1ccc2sc(CBr)c(Br)c2c1.
What is the InChIKey of 3-bromo-2-(bromomethyl)-5-chloro-1-benzothiophene?
The InChIKey is OIDVLWVIBUNCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2ClS/c10-4-8-9(11)6-3-5(12)1-2-7(6)13-8/h1-3H,4H2.
What are the key properties of 3-bromo-2-(bromomethyl)-5-chloro-1-benzothiophene?
3-bromo-2-(bromomethyl)-5-chloro-1-benzothiophene has a molecular weight of 340.47 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(bromomethyl)-5-chloro-1-benzothiophene is sourced from PubChem (CID 130971721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).