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

C11H11BrO4S2 — CID 91414022

IUPAC2-(2-bromophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
SMILESO=S1(=O)C=C(c2ccccc2Br)S(=O)(=O)CCC1
InChIInChI=1S/C11H11BrO4S2/c12-10-5-2-1-4-9(10)11-8-17(13,14)6-3-7-18(11,15)16/h1-2,4-5,8H,3,6-7H2
InChIKeyOMSZHTQFKXLISA-UHFFFAOYSA-N
MW351.24 g/mol
LogP1.98
Rot. Bonds1

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

2-(2-bromophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide (PubChem CID 91414022) has the molecular formula C11H11BrO4S2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-(2-bromophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide.

Molecular Properties

Compound Name2-(2-bromophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
PubChem CID91414022
Molecular FormulaC11H11BrO4S2
Molecular Weight351.24 g/mol
Exact Mass349.93
IUPAC Name2-(2-bromophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
SMILESO=S1(=O)C=C(c2ccccc2Br)S(=O)(=O)CCC1
InChIInChI=1S/C11H11BrO4S2/c12-10-5-2-1-4-9(10)11-8-17(13,14)6-3-7-18(11,15)16/h1-2,4-5,8H,3,6-7H2
InChIKeyOMSZHTQFKXLISA-UHFFFAOYSA-N
XLogP1.98
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
The IUPAC name of 2-(2-bromophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide (CID 91414022) is 2-(2-bromophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide.
What is the SMILES notation for 2-(2-bromophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
The canonical SMILES for 2-(2-bromophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide is O=S1(=O)C=C(c2ccccc2Br)S(=O)(=O)CCC1.
What is the InChIKey of 2-(2-bromophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
The InChIKey is OMSZHTQFKXLISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4S2/c12-10-5-2-1-4-9(10)11-8-17(13,14)6-3-7-18(11,15)16/h1-2,4-5,8H,3,6-7H2.
What are the key properties of 2-(2-bromophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
2-(2-bromophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide has a molecular weight of 351.24 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide is sourced from PubChem (CID 91414022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).