6-bromo-4-(hydroxymethyl)-1-benzothiophen-3-ol

C9H7BrO2S — CID 130970840

IUPAC6-bromo-4-(hydroxymethyl)-1-benzothiophen-3-ol
SMILESOCc1cc(Br)cc2scc(O)c12
InChIInChI=1S/C9H7BrO2S/c10-6-1-5(3-11)9-7(12)4-13-8(9)2-6/h1-2,4,11-12H,3H2
InChIKeyJOAHNDZKLPOZAS-UHFFFAOYSA-N
MW259.12 g/mol
LogP2.86
Rot. Bonds1

About 6-bromo-4-(hydroxymethyl)-1-benzothiophen-3-ol

6-bromo-4-(hydroxymethyl)-1-benzothiophen-3-ol (PubChem CID 130970840) has the molecular formula C9H7BrO2S and a molecular weight of 259.12 g/mol. Its IUPAC name is 6-bromo-4-(hydroxymethyl)-1-benzothiophen-3-ol.

Molecular Properties

Compound Name6-bromo-4-(hydroxymethyl)-1-benzothiophen-3-ol
PubChem CID130970840
Molecular FormulaC9H7BrO2S
Molecular Weight259.12 g/mol
Exact Mass257.94
IUPAC Name6-bromo-4-(hydroxymethyl)-1-benzothiophen-3-ol
SMILESOCc1cc(Br)cc2scc(O)c12
InChIInChI=1S/C9H7BrO2S/c10-6-1-5(3-11)9-7(12)4-13-8(9)2-6/h1-2,4,11-12H,3H2
InChIKeyJOAHNDZKLPOZAS-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(hydroxymethyl)-1-benzothiophen-3-ol?
The IUPAC name of 6-bromo-4-(hydroxymethyl)-1-benzothiophen-3-ol (CID 130970840) is 6-bromo-4-(hydroxymethyl)-1-benzothiophen-3-ol.
What is the SMILES notation for 6-bromo-4-(hydroxymethyl)-1-benzothiophen-3-ol?
The canonical SMILES for 6-bromo-4-(hydroxymethyl)-1-benzothiophen-3-ol is OCc1cc(Br)cc2scc(O)c12.
What is the InChIKey of 6-bromo-4-(hydroxymethyl)-1-benzothiophen-3-ol?
The InChIKey is JOAHNDZKLPOZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2S/c10-6-1-5(3-11)9-7(12)4-13-8(9)2-6/h1-2,4,11-12H,3H2.
What are the key properties of 6-bromo-4-(hydroxymethyl)-1-benzothiophen-3-ol?
6-bromo-4-(hydroxymethyl)-1-benzothiophen-3-ol has a molecular weight of 259.12 g/mol, XLogP of 2.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(hydroxymethyl)-1-benzothiophen-3-ol is sourced from PubChem (CID 130970840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).