2-bromo-4-(hydroxymethyl)-1-benzothiophen-7-ol

C9H7BrO2S — CID 130870525

IUPAC2-bromo-4-(hydroxymethyl)-1-benzothiophen-7-ol
SMILESOCc1ccc(O)c2sc(Br)cc12
InChIInChI=1S/C9H7BrO2S/c10-8-3-6-5(4-11)1-2-7(12)9(6)13-8/h1-3,11-12H,4H2
InChIKeyGLUSMOLEVVOHQK-UHFFFAOYSA-N
MW259.12 g/mol
LogP2.86
Rot. Bonds1

About 2-bromo-4-(hydroxymethyl)-1-benzothiophen-7-ol

2-bromo-4-(hydroxymethyl)-1-benzothiophen-7-ol (PubChem CID 130870525) has the molecular formula C9H7BrO2S and a molecular weight of 259.12 g/mol. Its IUPAC name is 2-bromo-4-(hydroxymethyl)-1-benzothiophen-7-ol.

Molecular Properties

Compound Name2-bromo-4-(hydroxymethyl)-1-benzothiophen-7-ol
PubChem CID130870525
Molecular FormulaC9H7BrO2S
Molecular Weight259.12 g/mol
Exact Mass257.94
IUPAC Name2-bromo-4-(hydroxymethyl)-1-benzothiophen-7-ol
SMILESOCc1ccc(O)c2sc(Br)cc12
InChIInChI=1S/C9H7BrO2S/c10-8-3-6-5(4-11)1-2-7(12)9(6)13-8/h1-3,11-12H,4H2
InChIKeyGLUSMOLEVVOHQK-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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(hydroxymethyl)-1-benzothiophen-7-ol?
The IUPAC name of 2-bromo-4-(hydroxymethyl)-1-benzothiophen-7-ol (CID 130870525) is 2-bromo-4-(hydroxymethyl)-1-benzothiophen-7-ol.
What is the SMILES notation for 2-bromo-4-(hydroxymethyl)-1-benzothiophen-7-ol?
The canonical SMILES for 2-bromo-4-(hydroxymethyl)-1-benzothiophen-7-ol is OCc1ccc(O)c2sc(Br)cc12.
What is the InChIKey of 2-bromo-4-(hydroxymethyl)-1-benzothiophen-7-ol?
The InChIKey is GLUSMOLEVVOHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2S/c10-8-3-6-5(4-11)1-2-7(12)9(6)13-8/h1-3,11-12H,4H2.
What are the key properties of 2-bromo-4-(hydroxymethyl)-1-benzothiophen-7-ol?
2-bromo-4-(hydroxymethyl)-1-benzothiophen-7-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 2-bromo-4-(hydroxymethyl)-1-benzothiophen-7-ol is sourced from PubChem (CID 130870525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).