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

C9H7BrO2S — CID 130826553

IUPAC5-(bromomethyl)-1-benzothiophene-3,7-diol
SMILESOc1csc2c(O)cc(CBr)cc12
InChIInChI=1S/C9H7BrO2S/c10-3-5-1-6-8(12)4-13-9(6)7(11)2-5/h1-2,4,11-12H,3H2
InChIKeyQCCYUBLOUWBUOT-UHFFFAOYSA-N
MW259.12 g/mol
LogP3.21
Rot. Bonds1

About 5-(bromomethyl)-1-benzothiophene-3,7-diol

5-(bromomethyl)-1-benzothiophene-3,7-diol (PubChem CID 130826553) has the molecular formula C9H7BrO2S and a molecular weight of 259.12 g/mol. Its IUPAC name is 5-(bromomethyl)-1-benzothiophene-3,7-diol.

Molecular Properties

Compound Name5-(bromomethyl)-1-benzothiophene-3,7-diol
PubChem CID130826553
Molecular FormulaC9H7BrO2S
Molecular Weight259.12 g/mol
Exact Mass257.94
IUPAC Name5-(bromomethyl)-1-benzothiophene-3,7-diol
SMILESOc1csc2c(O)cc(CBr)cc12
InChIInChI=1S/C9H7BrO2S/c10-3-5-1-6-8(12)4-13-9(6)7(11)2-5/h1-2,4,11-12H,3H2
InChIKeyQCCYUBLOUWBUOT-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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Related Compounds

[7-amino-5-(bromomethyl)-1-benzothiophen-3-yl]methanol
CID 131191545
5-(bromomethyl)-1-benzothiophene-3,6-diol
CID 131191603
7-bromo-5-iodo-1-benzothiophen-3-ol
CID 130866058
1-benzothiophene-3,7-diol
CID 91345161
7-ethyl-1-benzothiophene-3,5-diol
CID 130785990
7-sulfanyl-1-benzothiophene-3,5-diol
CID 130803540
5-(bromomethyl)-3-fluoro-7-methoxy-1-benzothiophene
CID 130878487
5-(bromomethyl)-7-methoxy-1-benzothiophene-3-thiol
CID 130870300
7-methyl-5-sulfanyl-1-benzothiophen-3-ol
CID 130821450
6-(bromomethyl)-2-ethyl-1-benzothiophen-4-ol
CID 130941761
7-(difluoromethyl)-1-benzothiophene-3,5-diol
CID 131031223
3-bromo-7-(bromomethyl)-1-benzothiophen-6-ol
CID 131060149

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1-benzothiophene-3,7-diol?
The IUPAC name of 5-(bromomethyl)-1-benzothiophene-3,7-diol (CID 130826553) is 5-(bromomethyl)-1-benzothiophene-3,7-diol.
What is the SMILES notation for 5-(bromomethyl)-1-benzothiophene-3,7-diol?
The canonical SMILES for 5-(bromomethyl)-1-benzothiophene-3,7-diol is Oc1csc2c(O)cc(CBr)cc12.
What is the InChIKey of 5-(bromomethyl)-1-benzothiophene-3,7-diol?
The InChIKey is QCCYUBLOUWBUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2S/c10-3-5-1-6-8(12)4-13-9(6)7(11)2-5/h1-2,4,11-12H,3H2.
What are the key properties of 5-(bromomethyl)-1-benzothiophene-3,7-diol?
5-(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 5-(bromomethyl)-1-benzothiophene-3,7-diol is sourced from PubChem (CID 130826553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).