5,6-diiodo-4-methyl-1-benzothiophene

C9H6I2S — CID 130969316

IUPAC5,6-diiodo-4-methyl-1-benzothiophene
SMILESCc1c(I)c(I)cc2sccc12
InChIInChI=1S/C9H6I2S/c1-5-6-2-3-12-8(6)4-7(10)9(5)11/h2-4H,1H3
InChIKeyPNYJMBKXTFVWRS-UHFFFAOYSA-N
MW400.02 g/mol
LogP4.42
Rot. Bonds

About 5,6-diiodo-4-methyl-1-benzothiophene

5,6-diiodo-4-methyl-1-benzothiophene (PubChem CID 130969316) has the molecular formula C9H6I2S and a molecular weight of 400.02 g/mol. Its IUPAC name is 5,6-diiodo-4-methyl-1-benzothiophene.

Molecular Properties

Compound Name5,6-diiodo-4-methyl-1-benzothiophene
PubChem CID130969316
Molecular FormulaC9H6I2S
Molecular Weight400.02 g/mol
Exact Mass399.83
IUPAC Name5,6-diiodo-4-methyl-1-benzothiophene
SMILESCc1c(I)c(I)cc2sccc12
InChIInChI=1S/C9H6I2S/c1-5-6-2-3-12-8(6)4-7(10)9(5)11/h2-4H,1H3
InChIKeyPNYJMBKXTFVWRS-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.02
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-6-iodo-4-methyl-1-benzothiophene
CID 131123102
5-ethyl-4-iodo-6-methyl-1-benzothiophene
CID 130827103
5-bromo-6-iodo-4-methoxy-1-benzothiophene
CID 131059967
(5-iodo-6-methyl-1-benzothiophen-4-yl)methanol
CID 130827054
4-iodo-5-methyl-1-benzothiophene
CID 146622274
4-ethyl-6-iodo-1-benzothiophen-5-amine
CID 130866246
4,6-diiodo-5-nitro-1-benzothiophene
CID 130805557
4-amino-6-iodo-1-benzothiophene-5-thiol
CID 130821173
5,6-dimethoxy-4-methyl-1-benzothiophene
CID 131080478
4-iodo-1-benzothiophene-5,6-diol
CID 131034090
4,7-diiodo-5-methyl-1-benzothiophene
CID 130805284
4-ethyl-5-iodo-6-methylsulfanyl-1-benzothiophene
CID 131123133

Frequently Asked Questions

What is the IUPAC name of 5,6-diiodo-4-methyl-1-benzothiophene?
The IUPAC name of 5,6-diiodo-4-methyl-1-benzothiophene (CID 130969316) is 5,6-diiodo-4-methyl-1-benzothiophene.
What is the SMILES notation for 5,6-diiodo-4-methyl-1-benzothiophene?
The canonical SMILES for 5,6-diiodo-4-methyl-1-benzothiophene is Cc1c(I)c(I)cc2sccc12.
What is the InChIKey of 5,6-diiodo-4-methyl-1-benzothiophene?
The InChIKey is PNYJMBKXTFVWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6I2S/c1-5-6-2-3-12-8(6)4-7(10)9(5)11/h2-4H,1H3.
What are the key properties of 5,6-diiodo-4-methyl-1-benzothiophene?
5,6-diiodo-4-methyl-1-benzothiophene has a molecular weight of 400.02 g/mol, XLogP of 4.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diiodo-4-methyl-1-benzothiophene is sourced from PubChem (CID 130969316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).