2-bromo-6-(bromomethyl)-1-benzothiophene-5-thiol

C9H6Br2S2 — CID 131059826

IUPAC2-bromo-6-(bromomethyl)-1-benzothiophene-5-thiol
SMILESSc1cc2cc(Br)sc2cc1CBr
InChIInChI=1S/C9H6Br2S2/c10-4-6-2-8-5(1-7(6)12)3-9(11)13-8/h1-3,12H,4H2
InChIKeyUEMBPVHPEZWCPU-UHFFFAOYSA-N
MW338.09 g/mol
LogP4.85
Rot. Bonds1

About 2-bromo-6-(bromomethyl)-1-benzothiophene-5-thiol

2-bromo-6-(bromomethyl)-1-benzothiophene-5-thiol (PubChem CID 131059826) has the molecular formula C9H6Br2S2 and a molecular weight of 338.09 g/mol. Its IUPAC name is 2-bromo-6-(bromomethyl)-1-benzothiophene-5-thiol.

Molecular Properties

Compound Name2-bromo-6-(bromomethyl)-1-benzothiophene-5-thiol
PubChem CID131059826
Molecular FormulaC9H6Br2S2
Molecular Weight338.09 g/mol
Exact Mass335.83
IUPAC Name2-bromo-6-(bromomethyl)-1-benzothiophene-5-thiol
SMILESSc1cc2cc(Br)sc2cc1CBr
InChIInChI=1S/C9H6Br2S2/c10-4-6-2-8-5(1-7(6)12)3-9(11)13-8/h1-3,12H,4H2
InChIKeyUEMBPVHPEZWCPU-UHFFFAOYSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.09
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(bromomethyl)-1-benzothiophene-5-thiol?
The IUPAC name of 2-bromo-6-(bromomethyl)-1-benzothiophene-5-thiol (CID 131059826) is 2-bromo-6-(bromomethyl)-1-benzothiophene-5-thiol.
What is the SMILES notation for 2-bromo-6-(bromomethyl)-1-benzothiophene-5-thiol?
The canonical SMILES for 2-bromo-6-(bromomethyl)-1-benzothiophene-5-thiol is Sc1cc2cc(Br)sc2cc1CBr.
What is the InChIKey of 2-bromo-6-(bromomethyl)-1-benzothiophene-5-thiol?
The InChIKey is UEMBPVHPEZWCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2S2/c10-4-6-2-8-5(1-7(6)12)3-9(11)13-8/h1-3,12H,4H2.
What are the key properties of 2-bromo-6-(bromomethyl)-1-benzothiophene-5-thiol?
2-bromo-6-(bromomethyl)-1-benzothiophene-5-thiol has a molecular weight of 338.09 g/mol, XLogP of 4.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(bromomethyl)-1-benzothiophene-5-thiol is sourced from PubChem (CID 131059826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).