3-bromo-7-(bromomethyl)-1-benzothiophen-5-ol

C9H6Br2OS — CID 130987984

IUPAC3-bromo-7-(bromomethyl)-1-benzothiophen-5-ol
SMILESOc1cc(CBr)c2scc(Br)c2c1
InChIInChI=1S/C9H6Br2OS/c10-3-5-1-6(12)2-7-8(11)4-13-9(5)7/h1-2,4,12H,3H2
InChIKeyIWJOVRAHWJEDLW-UHFFFAOYSA-N
MW322.02 g/mol
LogP4.26
Rot. Bonds1

About 3-bromo-7-(bromomethyl)-1-benzothiophen-5-ol

3-bromo-7-(bromomethyl)-1-benzothiophen-5-ol (PubChem CID 130987984) has the molecular formula C9H6Br2OS and a molecular weight of 322.02 g/mol. Its IUPAC name is 3-bromo-7-(bromomethyl)-1-benzothiophen-5-ol.

Molecular Properties

Compound Name3-bromo-7-(bromomethyl)-1-benzothiophen-5-ol
PubChem CID130987984
Molecular FormulaC9H6Br2OS
Molecular Weight322.02 g/mol
Exact Mass319.85
IUPAC Name3-bromo-7-(bromomethyl)-1-benzothiophen-5-ol
SMILESOc1cc(CBr)c2scc(Br)c2c1
InChIInChI=1S/C9H6Br2OS/c10-3-5-1-6(12)2-7-8(11)4-13-9(5)7/h1-2,4,12H,3H2
InChIKeyIWJOVRAHWJEDLW-UHFFFAOYSA-N
XLogP4.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.02
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-bromo-7-(bromomethyl)-1-benzothiophen-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-7-(bromomethyl)-5-methylsulfanyl-1-benzothiophene
CID 131146097
7-ethyl-1-benzothiophene-3,5-diol
CID 130785990
4-bromo-3-(bromomethyl)-1-benzothiophen-6-ol
CID 131145133
3-bromo-7-(bromomethyl)-1-benzothiophen-6-ol
CID 131060149
7-bromo-3-(bromomethyl)-5-ethyl-1-benzothiophene
CID 130870265
3-bromo-4-(bromomethyl)thiophene
CID 13354759
2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile
CID 130803640
5-amino-7-(bromomethyl)-1-benzothiophene-3-carbaldehyde
CID 130865990
7-(bromomethyl)-2-methylsulfanyl-1-benzothiophen-5-ol
CID 130969983
7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol
CID 130969279
3-amino-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde
CID 131098333
7-(bromomethyl)-5-fluoro-1-benzothiophene-3-carbaldehyde
CID 131098475

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-(bromomethyl)-1-benzothiophen-5-ol?
The IUPAC name of 3-bromo-7-(bromomethyl)-1-benzothiophen-5-ol (CID 130987984) is 3-bromo-7-(bromomethyl)-1-benzothiophen-5-ol.
What is the SMILES notation for 3-bromo-7-(bromomethyl)-1-benzothiophen-5-ol?
The canonical SMILES for 3-bromo-7-(bromomethyl)-1-benzothiophen-5-ol is Oc1cc(CBr)c2scc(Br)c2c1.
What is the InChIKey of 3-bromo-7-(bromomethyl)-1-benzothiophen-5-ol?
The InChIKey is IWJOVRAHWJEDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2OS/c10-3-5-1-6(12)2-7-8(11)4-13-9(5)7/h1-2,4,12H,3H2.
What are the key properties of 3-bromo-7-(bromomethyl)-1-benzothiophen-5-ol?
3-bromo-7-(bromomethyl)-1-benzothiophen-5-ol has a molecular weight of 322.02 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-(bromomethyl)-1-benzothiophen-5-ol is sourced from PubChem (CID 130987984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).