4,7-diiodo-5-methyl-1-benzothiophene

C9H6I2S — CID 130805284

IUPAC4,7-diiodo-5-methyl-1-benzothiophene
SMILESCc1cc(I)c2sccc2c1I
InChIInChI=1S/C9H6I2S/c1-5-4-7(10)9-6(8(5)11)2-3-12-9/h2-4H,1H3
InChIKeyAURPQOTUZKAPHD-UHFFFAOYSA-N
MW400.02 g/mol
LogP4.42
Rot. Bonds

About 4,7-diiodo-5-methyl-1-benzothiophene

4,7-diiodo-5-methyl-1-benzothiophene (PubChem CID 130805284) has the molecular formula C9H6I2S and a molecular weight of 400.02 g/mol. Its IUPAC name is 4,7-diiodo-5-methyl-1-benzothiophene.

Molecular Properties

Compound Name4,7-diiodo-5-methyl-1-benzothiophene
PubChem CID130805284
Molecular FormulaC9H6I2S
Molecular Weight400.02 g/mol
Exact Mass399.83
IUPAC Name4,7-diiodo-5-methyl-1-benzothiophene
SMILESCc1cc(I)c2sccc2c1I
InChIInChI=1S/C9H6I2S/c1-5-4-7(10)9-6(8(5)11)2-3-12-9/h2-4H,1H3
InChIKeyAURPQOTUZKAPHD-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

7-(difluoromethyl)-4-iodo-5-methyl-1-benzothiophene
CID 131215693
5-fluoro-4,7-diiodo-1-benzothiophene
CID 130788097
(6-iodo-4-methyl-1-benzothiophen-7-yl)methanol
CID 131122786
5,7-diiodo-4-methylsulfanyl-1-benzothiophene
CID 130969546
4,19-dimethyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene
CID 122606200
4-iodo-5-methyl-1-benzothiophene
CID 146622274
6-iodo-7-methyl-1-benzothiophen-4-amine
CID 130870594
6-fluoro-4,7-diiodo-1-benzothiophene
CID 130883078
4,6-diiodo-7-methoxy-1-benzothiophene
CID 130926208
5,6-diiodo-4-methyl-1-benzothiophene
CID 130969316
4,5,7-trimethyl-1-benzothiophene
CID 59646225
7-ethoxy-6-iodo-5-methyl-1-benzothiophene
CID 131002181

Frequently Asked Questions

What is the IUPAC name of 4,7-diiodo-5-methyl-1-benzothiophene?
The IUPAC name of 4,7-diiodo-5-methyl-1-benzothiophene (CID 130805284) is 4,7-diiodo-5-methyl-1-benzothiophene.
What is the SMILES notation for 4,7-diiodo-5-methyl-1-benzothiophene?
The canonical SMILES for 4,7-diiodo-5-methyl-1-benzothiophene is Cc1cc(I)c2sccc2c1I.
What is the InChIKey of 4,7-diiodo-5-methyl-1-benzothiophene?
The InChIKey is AURPQOTUZKAPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6I2S/c1-5-4-7(10)9-6(8(5)11)2-3-12-9/h2-4H,1H3.
What are the key properties of 4,7-diiodo-5-methyl-1-benzothiophene?
4,7-diiodo-5-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 4,7-diiodo-5-methyl-1-benzothiophene is sourced from PubChem (CID 130805284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).