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

C9H6I2S2 — CID 130969546

IUPAC5,7-diiodo-4-methylsulfanyl-1-benzothiophene
SMILESCSc1c(I)cc(I)c2sccc12
InChIInChI=1S/C9H6I2S2/c1-12-8-5-2-3-13-9(5)7(11)4-6(8)10/h2-4H,1H3
InChIKeyVMFBAYYPDJJDAS-UHFFFAOYSA-N
MW432.09 g/mol
LogP4.83
Rot. Bonds1

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

5,7-diiodo-4-methylsulfanyl-1-benzothiophene (PubChem CID 130969546) has the molecular formula C9H6I2S2 and a molecular weight of 432.09 g/mol. Its IUPAC name is 5,7-diiodo-4-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name5,7-diiodo-4-methylsulfanyl-1-benzothiophene
PubChem CID130969546
Molecular FormulaC9H6I2S2
Molecular Weight432.09 g/mol
Exact Mass431.80
IUPAC Name5,7-diiodo-4-methylsulfanyl-1-benzothiophene
SMILESCSc1c(I)cc(I)c2sccc12
InChIInChI=1S/C9H6I2S2/c1-12-8-5-2-3-13-9(5)7(11)4-6(8)10/h2-4H,1H3
InChIKeyVMFBAYYPDJJDAS-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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Related Compounds

7-fluoro-5-iodo-4-methylsulfanyl-1-benzothiophene
CID 130913449
4,6-diiodo-7-methylsulfanyl-1-benzothiophene
CID 130805428
4,7-diiodo-5-methyl-1-benzothiophene
CID 130805284
5-fluoro-4,7-diiodo-1-benzothiophene
CID 130788097
7-ethyl-5-iodo-6-methylsulfanyl-1-benzothiophene
CID 130854626
6-methyl-7-methylsulfanyl-1-benzothiophene-4-thiol
CID 130913391
5-fluoro-4-methylsulfanyl-1-benzothiophen-7-ol
CID 131196121
4-fluoro-5-iodo-7-methylsulfanyl-1-benzothiophene
CID 131145532
6-iodo-4-methylsulfanyl-1-benzothiophene-7-thiol
CID 130821648
4-bromo-5-iodo-7-methylsulfanyl-1-benzothiophene
CID 130839750
4,6-diiodo-7-methoxy-1-benzothiophene
CID 130926208
6-iodo-5-methoxy-7-methylsulfanyl-1-benzothiophene
CID 131219142

Frequently Asked Questions

What is the IUPAC name of 5,7-diiodo-4-methylsulfanyl-1-benzothiophene?
The IUPAC name of 5,7-diiodo-4-methylsulfanyl-1-benzothiophene (CID 130969546) is 5,7-diiodo-4-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 5,7-diiodo-4-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 5,7-diiodo-4-methylsulfanyl-1-benzothiophene is CSc1c(I)cc(I)c2sccc12.
What is the InChIKey of 5,7-diiodo-4-methylsulfanyl-1-benzothiophene?
The InChIKey is VMFBAYYPDJJDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6I2S2/c1-12-8-5-2-3-13-9(5)7(11)4-6(8)10/h2-4H,1H3.
What are the key properties of 5,7-diiodo-4-methylsulfanyl-1-benzothiophene?
5,7-diiodo-4-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 5,7-diiodo-4-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 130969546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).