5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide

C15H21IO4S2 — CID 10389327

IUPAC5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide
SMILESCC(C)(C)C1CS(=O)(=O)C(C)(c2ccc(I)cc2)S(=O)(=O)C1
InChIInChI=1S/C15H21IO4S2/c1-14(2,3)12-9-21(17,18)15(4,22(19,20)10-12)11-5-7-13(16)8-6-11/h5-8,12H,9-10H2,1-4H3
InChIKeyYAYPHXWNXHOSPF-UHFFFAOYSA-N
MW456.37 g/mol
LogP2.97
Rot. Bonds1

About 5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide

5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide (PubChem CID 10389327) has the molecular formula C15H21IO4S2 and a molecular weight of 456.37 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide
PubChem CID10389327
Molecular FormulaC15H21IO4S2
Molecular Weight456.37 g/mol
Exact Mass455.99
IUPAC Name5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide
SMILESCC(C)(C)C1CS(=O)(=O)C(C)(c2ccc(I)cc2)S(=O)(=O)C1
InChIInChI=1S/C15H21IO4S2/c1-14(2,3)12-9-21(17,18)15(4,22(19,20)10-12)11-5-7-13(16)8-6-11/h5-8,12H,9-10H2,1-4H3
InChIKeyYAYPHXWNXHOSPF-UHFFFAOYSA-N
XLogP2.97
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide?
The IUPAC name of 5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide (CID 10389327) is 5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide.
What is the SMILES notation for 5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide?
The canonical SMILES for 5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide is CC(C)(C)C1CS(=O)(=O)C(C)(c2ccc(I)cc2)S(=O)(=O)C1.
What is the InChIKey of 5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide?
The InChIKey is YAYPHXWNXHOSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IO4S2/c1-14(2,3)12-9-21(17,18)15(4,22(19,20)10-12)11-5-7-13(16)8-6-11/h5-8,12H,9-10H2,1-4H3.
What are the key properties of 5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide?
5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide has a molecular weight of 456.37 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide is sourced from PubChem (CID 10389327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).