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

C9H6Br2OS — CID 131145133

IUPAC4-bromo-3-(bromomethyl)-1-benzothiophen-6-ol
SMILESOc1cc(Br)c2c(CBr)csc2c1
InChIInChI=1S/C9H6Br2OS/c10-3-5-4-13-8-2-6(12)1-7(11)9(5)8/h1-2,4,12H,3H2
InChIKeyDRWKHEQIMFVJAI-UHFFFAOYSA-N
MW322.02 g/mol
LogP4.26
Rot. Bonds1

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

4-bromo-3-(bromomethyl)-1-benzothiophen-6-ol (PubChem CID 131145133) has the molecular formula C9H6Br2OS and a molecular weight of 322.02 g/mol. Its IUPAC name is 4-bromo-3-(bromomethyl)-1-benzothiophen-6-ol.

Molecular Properties

Compound Name4-bromo-3-(bromomethyl)-1-benzothiophen-6-ol
PubChem CID131145133
Molecular FormulaC9H6Br2OS
Molecular Weight322.02 g/mol
Exact Mass319.85
IUPAC Name4-bromo-3-(bromomethyl)-1-benzothiophen-6-ol
SMILESOc1cc(Br)c2c(CBr)csc2c1
InChIInChI=1S/C9H6Br2OS/c10-3-5-4-13-8-2-6(12)1-7(11)9(5)8/h1-2,4,12H,3H2
InChIKeyDRWKHEQIMFVJAI-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(bromomethyl)-1-benzothiophen-6-ol?
The IUPAC name of 4-bromo-3-(bromomethyl)-1-benzothiophen-6-ol (CID 131145133) is 4-bromo-3-(bromomethyl)-1-benzothiophen-6-ol.
What is the SMILES notation for 4-bromo-3-(bromomethyl)-1-benzothiophen-6-ol?
The canonical SMILES for 4-bromo-3-(bromomethyl)-1-benzothiophen-6-ol is Oc1cc(Br)c2c(CBr)csc2c1.
What is the InChIKey of 4-bromo-3-(bromomethyl)-1-benzothiophen-6-ol?
The InChIKey is DRWKHEQIMFVJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2OS/c10-3-5-4-13-8-2-6(12)1-7(11)9(5)8/h1-2,4,12H,3H2.
What are the key properties of 4-bromo-3-(bromomethyl)-1-benzothiophen-6-ol?
4-bromo-3-(bromomethyl)-1-benzothiophen-6-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 4-bromo-3-(bromomethyl)-1-benzothiophen-6-ol is sourced from PubChem (CID 131145133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).