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

C9H7BrO2S — CID 130969357

IUPAC2-(bromomethyl)-1-benzothiophene-3,7-diol
SMILESOc1c(CBr)sc2c(O)cccc12
InChIInChI=1S/C9H7BrO2S/c10-4-7-8(12)5-2-1-3-6(11)9(5)13-7/h1-3,11-12H,4H2
InChIKeyYIBHOYBAUPLYPM-UHFFFAOYSA-N
MW259.12 g/mol
LogP3.21
Rot. Bonds1

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

2-(bromomethyl)-1-benzothiophene-3,7-diol (PubChem CID 130969357) has the molecular formula C9H7BrO2S and a molecular weight of 259.12 g/mol. Its IUPAC name is 2-(bromomethyl)-1-benzothiophene-3,7-diol.

Molecular Properties

Compound Name2-(bromomethyl)-1-benzothiophene-3,7-diol
PubChem CID130969357
Molecular FormulaC9H7BrO2S
Molecular Weight259.12 g/mol
Exact Mass257.94
IUPAC Name2-(bromomethyl)-1-benzothiophene-3,7-diol
SMILESOc1c(CBr)sc2c(O)cccc12
InChIInChI=1S/C9H7BrO2S/c10-4-7-8(12)5-2-1-3-6(11)9(5)13-7/h1-3,11-12H,4H2
InChIKeyYIBHOYBAUPLYPM-UHFFFAOYSA-N
XLogP3.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-benzothiophene-3,7-diol?
The IUPAC name of 2-(bromomethyl)-1-benzothiophene-3,7-diol (CID 130969357) is 2-(bromomethyl)-1-benzothiophene-3,7-diol.
What is the SMILES notation for 2-(bromomethyl)-1-benzothiophene-3,7-diol?
The canonical SMILES for 2-(bromomethyl)-1-benzothiophene-3,7-diol is Oc1c(CBr)sc2c(O)cccc12.
What is the InChIKey of 2-(bromomethyl)-1-benzothiophene-3,7-diol?
The InChIKey is YIBHOYBAUPLYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2S/c10-4-7-8(12)5-2-1-3-6(11)9(5)13-7/h1-3,11-12H,4H2.
What are the key properties of 2-(bromomethyl)-1-benzothiophene-3,7-diol?
2-(bromomethyl)-1-benzothiophene-3,7-diol has a molecular weight of 259.12 g/mol, XLogP of 3.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-benzothiophene-3,7-diol is sourced from PubChem (CID 130969357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).