4-iodo-2-methylsulfonyl-1,3-thiazole

C4H4INO2S2 — CID 69399656

IUPAC4-iodo-2-methylsulfonyl-1,3-thiazole
SMILESCS(=O)(=O)c1nc(I)cs1
InChIInChI=1S/C4H4INO2S2/c1-10(7,8)4-6-3(5)2-9-4/h2H,1H3
InChIKeyMLDNWSFYOLYJQU-UHFFFAOYSA-N
MW289.12 g/mol
LogP1.15
Rot. Bonds1

About 4-iodo-2-methylsulfonyl-1,3-thiazole

4-iodo-2-methylsulfonyl-1,3-thiazole (PubChem CID 69399656) has the molecular formula C4H4INO2S2 and a molecular weight of 289.12 g/mol. Its IUPAC name is 4-iodo-2-methylsulfonyl-1,3-thiazole.

Molecular Properties

Compound Name4-iodo-2-methylsulfonyl-1,3-thiazole
PubChem CID69399656
Molecular FormulaC4H4INO2S2
Molecular Weight289.12 g/mol
Exact Mass288.87
IUPAC Name4-iodo-2-methylsulfonyl-1,3-thiazole
SMILESCS(=O)(=O)c1nc(I)cs1
InChIInChI=1S/C4H4INO2S2/c1-10(7,8)4-6-3(5)2-9-4/h2H,1H3
InChIKeyMLDNWSFYOLYJQU-UHFFFAOYSA-N
XLogP1.15
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2-methylsulfonyl-1,3-thiazole?
The IUPAC name of 4-iodo-2-methylsulfonyl-1,3-thiazole (CID 69399656) is 4-iodo-2-methylsulfonyl-1,3-thiazole.
What is the SMILES notation for 4-iodo-2-methylsulfonyl-1,3-thiazole?
The canonical SMILES for 4-iodo-2-methylsulfonyl-1,3-thiazole is CS(=O)(=O)c1nc(I)cs1.
What is the InChIKey of 4-iodo-2-methylsulfonyl-1,3-thiazole?
The InChIKey is MLDNWSFYOLYJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4INO2S2/c1-10(7,8)4-6-3(5)2-9-4/h2H,1H3.
What are the key properties of 4-iodo-2-methylsulfonyl-1,3-thiazole?
4-iodo-2-methylsulfonyl-1,3-thiazole has a molecular weight of 289.12 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-methylsulfonyl-1,3-thiazole is sourced from PubChem (CID 69399656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).