2-(3-iodophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide

C11H11IO4S2 — CID 90761518

IUPAC2-(3-iodophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
SMILESO=S1(=O)C=C(c2cccc(I)c2)S(=O)(=O)CCC1
InChIInChI=1S/C11H11IO4S2/c12-10-4-1-3-9(7-10)11-8-17(13,14)5-2-6-18(11,15)16/h1,3-4,7-8H,2,5-6H2
InChIKeyMIZKTMCOOOVVCQ-UHFFFAOYSA-N
MW398.24 g/mol
LogP1.82
Rot. Bonds1

About 2-(3-iodophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide

2-(3-iodophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide (PubChem CID 90761518) has the molecular formula C11H11IO4S2 and a molecular weight of 398.24 g/mol. Its IUPAC name is 2-(3-iodophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide.

Molecular Properties

Compound Name2-(3-iodophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
PubChem CID90761518
Molecular FormulaC11H11IO4S2
Molecular Weight398.24 g/mol
Exact Mass397.91
IUPAC Name2-(3-iodophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
SMILESO=S1(=O)C=C(c2cccc(I)c2)S(=O)(=O)CCC1
InChIInChI=1S/C11H11IO4S2/c12-10-4-1-3-9(7-10)11-8-17(13,14)5-2-6-18(11,15)16/h1,3-4,7-8H,2,5-6H2
InChIKeyMIZKTMCOOOVVCQ-UHFFFAOYSA-N
XLogP1.82
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 51.82
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 2-(3-iodophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
The IUPAC name of 2-(3-iodophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide (CID 90761518) is 2-(3-iodophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide.
What is the SMILES notation for 2-(3-iodophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
The canonical SMILES for 2-(3-iodophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide is O=S1(=O)C=C(c2cccc(I)c2)S(=O)(=O)CCC1.
What is the InChIKey of 2-(3-iodophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
The InChIKey is MIZKTMCOOOVVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IO4S2/c12-10-4-1-3-9(7-10)11-8-17(13,14)5-2-6-18(11,15)16/h1,3-4,7-8H,2,5-6H2.
What are the key properties of 2-(3-iodophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
2-(3-iodophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide has a molecular weight of 398.24 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide is sourced from PubChem (CID 90761518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).