2,5-diiodo-1-benzothiophene-6-thiol

C8H4I2S2 — CID 131029434

IUPAC2,5-diiodo-1-benzothiophene-6-thiol
SMILESSc1cc2sc(I)cc2cc1I
InChIInChI=1S/C8H4I2S2/c9-5-1-4-2-8(10)12-7(4)3-6(5)11/h1-3,11H
InChIKeyZEMPVDIMXFRMCU-UHFFFAOYSA-N
MW418.06 g/mol
LogP4.40
Rot. Bonds

About 2,5-diiodo-1-benzothiophene-6-thiol

2,5-diiodo-1-benzothiophene-6-thiol (PubChem CID 131029434) has the molecular formula C8H4I2S2 and a molecular weight of 418.06 g/mol. Its IUPAC name is 2,5-diiodo-1-benzothiophene-6-thiol.

Molecular Properties

Compound Name2,5-diiodo-1-benzothiophene-6-thiol
PubChem CID131029434
Molecular FormulaC8H4I2S2
Molecular Weight418.06 g/mol
Exact Mass417.78
IUPAC Name2,5-diiodo-1-benzothiophene-6-thiol
SMILESSc1cc2sc(I)cc2cc1I
InChIInChI=1S/C8H4I2S2/c9-5-1-4-2-8(10)12-7(4)3-6(5)11/h1-3,11H
InChIKeyZEMPVDIMXFRMCU-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.06
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2,5-diiodo-1-benzothiophene-6-thiol?
The IUPAC name of 2,5-diiodo-1-benzothiophene-6-thiol (CID 131029434) is 2,5-diiodo-1-benzothiophene-6-thiol.
What is the SMILES notation for 2,5-diiodo-1-benzothiophene-6-thiol?
The canonical SMILES for 2,5-diiodo-1-benzothiophene-6-thiol is Sc1cc2sc(I)cc2cc1I.
What is the InChIKey of 2,5-diiodo-1-benzothiophene-6-thiol?
The InChIKey is ZEMPVDIMXFRMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4I2S2/c9-5-1-4-2-8(10)12-7(4)3-6(5)11/h1-3,11H.
What are the key properties of 2,5-diiodo-1-benzothiophene-6-thiol?
2,5-diiodo-1-benzothiophene-6-thiol has a molecular weight of 418.06 g/mol, XLogP of 4.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diiodo-1-benzothiophene-6-thiol is sourced from PubChem (CID 131029434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).