1-(5-iodothiophen-3-yl)-2-methylsulfanylethanone

C7H7IOS2 — CID 79693794

IUPAC1-(5-iodothiophen-3-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)c1csc(I)c1
InChIInChI=1S/C7H7IOS2/c1-10-4-6(9)5-2-7(8)11-3-5/h2-3H,4H2,1H3
InChIKeyULKRBGMYIBUDFB-UHFFFAOYSA-N
MW298.17 g/mol
LogP2.90
Rot. Bonds3

About 1-(5-iodothiophen-3-yl)-2-methylsulfanylethanone

1-(5-iodothiophen-3-yl)-2-methylsulfanylethanone (PubChem CID 79693794) has the molecular formula C7H7IOS2 and a molecular weight of 298.17 g/mol. Its IUPAC name is 1-(5-iodothiophen-3-yl)-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-(5-iodothiophen-3-yl)-2-methylsulfanylethanone
PubChem CID79693794
Molecular FormulaC7H7IOS2
Molecular Weight298.17 g/mol
Exact Mass297.90
IUPAC Name1-(5-iodothiophen-3-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)c1csc(I)c1
InChIInChI=1S/C7H7IOS2/c1-10-4-6(9)5-2-7(8)11-3-5/h2-3H,4H2,1H3
InChIKeyULKRBGMYIBUDFB-UHFFFAOYSA-N
XLogP2.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-iodothiophen-3-yl)-2-methylsulfanylethanone?
The IUPAC name of 1-(5-iodothiophen-3-yl)-2-methylsulfanylethanone (CID 79693794) is 1-(5-iodothiophen-3-yl)-2-methylsulfanylethanone.
What is the SMILES notation for 1-(5-iodothiophen-3-yl)-2-methylsulfanylethanone?
The canonical SMILES for 1-(5-iodothiophen-3-yl)-2-methylsulfanylethanone is CSCC(=O)c1csc(I)c1.
What is the InChIKey of 1-(5-iodothiophen-3-yl)-2-methylsulfanylethanone?
The InChIKey is ULKRBGMYIBUDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IOS2/c1-10-4-6(9)5-2-7(8)11-3-5/h2-3H,4H2,1H3.
What are the key properties of 1-(5-iodothiophen-3-yl)-2-methylsulfanylethanone?
1-(5-iodothiophen-3-yl)-2-methylsulfanylethanone has a molecular weight of 298.17 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodothiophen-3-yl)-2-methylsulfanylethanone is sourced from PubChem (CID 79693794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).