4-iodo-5-methyl-1-benzothiophene

C9H7IS — CID 146622274

IUPAC4-iodo-5-methyl-1-benzothiophene
SMILESCc1ccc2sccc2c1I
InChIInChI=1S/C9H7IS/c1-6-2-3-8-7(9(6)10)4-5-11-8/h2-5H,1H3
InChIKeySOCYCVLITKTJDP-UHFFFAOYSA-N
MW274.13 g/mol
LogP3.81
Rot. Bonds

About 4-iodo-5-methyl-1-benzothiophene

4-iodo-5-methyl-1-benzothiophene (PubChem CID 146622274) has the molecular formula C9H7IS and a molecular weight of 274.13 g/mol. Its IUPAC name is 4-iodo-5-methyl-1-benzothiophene.

Molecular Properties

Compound Name4-iodo-5-methyl-1-benzothiophene
PubChem CID146622274
Molecular FormulaC9H7IS
Molecular Weight274.13 g/mol
Exact Mass273.93
IUPAC Name4-iodo-5-methyl-1-benzothiophene
SMILESCc1ccc2sccc2c1I
InChIInChI=1S/C9H7IS/c1-6-2-3-8-7(9(6)10)4-5-11-8/h2-5H,1H3
InChIKeySOCYCVLITKTJDP-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-5-methyl-1-benzothiophene?
The IUPAC name of 4-iodo-5-methyl-1-benzothiophene (CID 146622274) is 4-iodo-5-methyl-1-benzothiophene.
What is the SMILES notation for 4-iodo-5-methyl-1-benzothiophene?
The canonical SMILES for 4-iodo-5-methyl-1-benzothiophene is Cc1ccc2sccc2c1I.
What is the InChIKey of 4-iodo-5-methyl-1-benzothiophene?
The InChIKey is SOCYCVLITKTJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IS/c1-6-2-3-8-7(9(6)10)4-5-11-8/h2-5H,1H3.
What are the key properties of 4-iodo-5-methyl-1-benzothiophene?
4-iodo-5-methyl-1-benzothiophene has a molecular weight of 274.13 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-5-methyl-1-benzothiophene is sourced from PubChem (CID 146622274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).