4-(bromomethyl)-2-iodo-1-benzothiophene-5-thiol

C9H6BrIS2 — CID 130792230

IUPAC4-(bromomethyl)-2-iodo-1-benzothiophene-5-thiol
SMILESSc1ccc2sc(I)cc2c1CBr
InChIInChI=1S/C9H6BrIS2/c10-4-6-5-3-9(11)13-8(5)2-1-7(6)12/h1-3,12H,4H2
InChIKeyHJCPDVPCJLASLU-UHFFFAOYSA-N
MW385.09 g/mol
LogP4.69
Rot. Bonds1

About 4-(bromomethyl)-2-iodo-1-benzothiophene-5-thiol

4-(bromomethyl)-2-iodo-1-benzothiophene-5-thiol (PubChem CID 130792230) has the molecular formula C9H6BrIS2 and a molecular weight of 385.09 g/mol. Its IUPAC name is 4-(bromomethyl)-2-iodo-1-benzothiophene-5-thiol.

Molecular Properties

Compound Name4-(bromomethyl)-2-iodo-1-benzothiophene-5-thiol
PubChem CID130792230
Molecular FormulaC9H6BrIS2
Molecular Weight385.09 g/mol
Exact Mass383.81
IUPAC Name4-(bromomethyl)-2-iodo-1-benzothiophene-5-thiol
SMILESSc1ccc2sc(I)cc2c1CBr
InChIInChI=1S/C9H6BrIS2/c10-4-6-5-3-9(11)13-8(5)2-1-7(6)12/h1-3,12H,4H2
InChIKeyHJCPDVPCJLASLU-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.09
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-iodo-1-benzothiophene-5-thiol?
The IUPAC name of 4-(bromomethyl)-2-iodo-1-benzothiophene-5-thiol (CID 130792230) is 4-(bromomethyl)-2-iodo-1-benzothiophene-5-thiol.
What is the SMILES notation for 4-(bromomethyl)-2-iodo-1-benzothiophene-5-thiol?
The canonical SMILES for 4-(bromomethyl)-2-iodo-1-benzothiophene-5-thiol is Sc1ccc2sc(I)cc2c1CBr.
What is the InChIKey of 4-(bromomethyl)-2-iodo-1-benzothiophene-5-thiol?
The InChIKey is HJCPDVPCJLASLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrIS2/c10-4-6-5-3-9(11)13-8(5)2-1-7(6)12/h1-3,12H,4H2.
What are the key properties of 4-(bromomethyl)-2-iodo-1-benzothiophene-5-thiol?
4-(bromomethyl)-2-iodo-1-benzothiophene-5-thiol has a molecular weight of 385.09 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-iodo-1-benzothiophene-5-thiol is sourced from PubChem (CID 130792230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).