5-(bromomethyl)-1-benzothiophene-3,6-diol

C9H7BrO2S — CID 131191603

IUPAC5-(bromomethyl)-1-benzothiophene-3,6-diol
SMILESOc1cc2scc(O)c2cc1CBr
InChIInChI=1S/C9H7BrO2S/c10-3-5-1-6-8(12)4-13-9(6)2-7(5)11/h1-2,4,11-12H,3H2
InChIKeyTXIZSGTXGHSDJH-UHFFFAOYSA-N
MW259.12 g/mol
LogP3.21
Rot. Bonds1

About 5-(bromomethyl)-1-benzothiophene-3,6-diol

5-(bromomethyl)-1-benzothiophene-3,6-diol (PubChem CID 131191603) has the molecular formula C9H7BrO2S and a molecular weight of 259.12 g/mol. Its IUPAC name is 5-(bromomethyl)-1-benzothiophene-3,6-diol.

Molecular Properties

Compound Name5-(bromomethyl)-1-benzothiophene-3,6-diol
PubChem CID131191603
Molecular FormulaC9H7BrO2S
Molecular Weight259.12 g/mol
Exact Mass257.94
IUPAC Name5-(bromomethyl)-1-benzothiophene-3,6-diol
SMILESOc1cc2scc(O)c2cc1CBr
InChIInChI=1S/C9H7BrO2S/c10-3-5-1-6-8(12)4-13-9(6)2-7(5)11/h1-2,4,11-12H,3H2
InChIKeyTXIZSGTXGHSDJH-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 5-(bromomethyl)-1-benzothiophene-3,6-diol?
The IUPAC name of 5-(bromomethyl)-1-benzothiophene-3,6-diol (CID 131191603) is 5-(bromomethyl)-1-benzothiophene-3,6-diol.
What is the SMILES notation for 5-(bromomethyl)-1-benzothiophene-3,6-diol?
The canonical SMILES for 5-(bromomethyl)-1-benzothiophene-3,6-diol is Oc1cc2scc(O)c2cc1CBr.
What is the InChIKey of 5-(bromomethyl)-1-benzothiophene-3,6-diol?
The InChIKey is TXIZSGTXGHSDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2S/c10-3-5-1-6-8(12)4-13-9(6)2-7(5)11/h1-2,4,11-12H,3H2.
What are the key properties of 5-(bromomethyl)-1-benzothiophene-3,6-diol?
5-(bromomethyl)-1-benzothiophene-3,6-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 5-(bromomethyl)-1-benzothiophene-3,6-diol is sourced from PubChem (CID 131191603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).