3-(dibromomethyl)-1-benzothiophene

C9H6Br2S — CID 175195145

IUPAC3-(dibromomethyl)-1-benzothiophene
SMILESBrC(Br)c1csc2ccccc12
InChIInChI=1S/C9H6Br2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,9H
InChIKeyXMRHVWMGGXFDSP-UHFFFAOYSA-N
MW306.02 g/mol
LogP4.69
Rot. Bonds1

About 3-(dibromomethyl)-1-benzothiophene

3-(dibromomethyl)-1-benzothiophene (PubChem CID 175195145) has the molecular formula C9H6Br2S and a molecular weight of 306.02 g/mol. Its IUPAC name is 3-(dibromomethyl)-1-benzothiophene.

Molecular Properties

Compound Name3-(dibromomethyl)-1-benzothiophene
PubChem CID175195145
Molecular FormulaC9H6Br2S
Molecular Weight306.02 g/mol
Exact Mass303.86
IUPAC Name3-(dibromomethyl)-1-benzothiophene
SMILESBrC(Br)c1csc2ccccc12
InChIInChI=1S/C9H6Br2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,9H
InChIKeyXMRHVWMGGXFDSP-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.02
LogP ≤ 54.69
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-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274
1-benzothiophen-3-yl(chloro)methanamine
CID 116947843
3-[bromo(cyclooctyl)methyl]-1-benzothiophene
CID 65020600
(1S)-2-amino-1-(1-benzothiophen-3-yl)ethanol
CID 94550197
3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran
CID 55199927
2-amino-1-(1-benzothiophen-3-yl)ethanethiol
CID 116868698
(R)-1-benzothiophen-3-yl(phenyl)methanol
CID 101489601
1-(1-benzothiophen-3-yl)-2-methylpropan-1-amine
CID 43150910
1-(1-benzothiophen-3-yl)-N,N-dimethylethanamine
CID 116914688
3-[bromo-(2,4-dimethylphenyl)methyl]-1-benzothiophene
CID 63437623
3-[bromo-(3,4-difluorophenyl)methyl]-1-benzothiophene
CID 63440195
3-[bromo-(5-bromo-2-fluorophenyl)methyl]-1-benzothiophene
CID 63441628

Frequently Asked Questions

What is the IUPAC name of 3-(dibromomethyl)-1-benzothiophene?
The IUPAC name of 3-(dibromomethyl)-1-benzothiophene (CID 175195145) is 3-(dibromomethyl)-1-benzothiophene.
What is the SMILES notation for 3-(dibromomethyl)-1-benzothiophene?
The canonical SMILES for 3-(dibromomethyl)-1-benzothiophene is BrC(Br)c1csc2ccccc12.
What is the InChIKey of 3-(dibromomethyl)-1-benzothiophene?
The InChIKey is XMRHVWMGGXFDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,9H.
What are the key properties of 3-(dibromomethyl)-1-benzothiophene?
3-(dibromomethyl)-1-benzothiophene has a molecular weight of 306.02 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibromomethyl)-1-benzothiophene is sourced from PubChem (CID 175195145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).