2,4-diiodo-7-methylsulfanyl-1-benzothiophene

C9H6I2S2 — CID 130941735

IUPAC2,4-diiodo-7-methylsulfanyl-1-benzothiophene
SMILESCSc1ccc(I)c2cc(I)sc12
InChIInChI=1S/C9H6I2S2/c1-12-7-3-2-6(10)5-4-8(11)13-9(5)7/h2-4H,1H3
InChIKeyWCBAGNRWJIYPBX-UHFFFAOYSA-N
MW432.09 g/mol
LogP4.83
Rot. Bonds1

About 2,4-diiodo-7-methylsulfanyl-1-benzothiophene

2,4-diiodo-7-methylsulfanyl-1-benzothiophene (PubChem CID 130941735) has the molecular formula C9H6I2S2 and a molecular weight of 432.09 g/mol. Its IUPAC name is 2,4-diiodo-7-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name2,4-diiodo-7-methylsulfanyl-1-benzothiophene
PubChem CID130941735
Molecular FormulaC9H6I2S2
Molecular Weight432.09 g/mol
Exact Mass431.80
IUPAC Name2,4-diiodo-7-methylsulfanyl-1-benzothiophene
SMILESCSc1ccc(I)c2cc(I)sc12
InChIInChI=1S/C9H6I2S2/c1-12-7-3-2-6(10)5-4-8(11)13-9(5)7/h2-4H,1H3
InChIKeyWCBAGNRWJIYPBX-UHFFFAOYSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.09
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-diiodo-7-methylsulfanyl-1-benzothiophene?
The IUPAC name of 2,4-diiodo-7-methylsulfanyl-1-benzothiophene (CID 130941735) is 2,4-diiodo-7-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 2,4-diiodo-7-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 2,4-diiodo-7-methylsulfanyl-1-benzothiophene is CSc1ccc(I)c2cc(I)sc12.
What is the InChIKey of 2,4-diiodo-7-methylsulfanyl-1-benzothiophene?
The InChIKey is WCBAGNRWJIYPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6I2S2/c1-12-7-3-2-6(10)5-4-8(11)13-9(5)7/h2-4H,1H3.
What are the key properties of 2,4-diiodo-7-methylsulfanyl-1-benzothiophene?
2,4-diiodo-7-methylsulfanyl-1-benzothiophene has a molecular weight of 432.09 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diiodo-7-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 130941735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).