5-(4-bromophenyl)-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide

C10H9BrO4S2 — CID 12043584

IUPAC5-(4-bromophenyl)-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide
SMILESO=S1(=O)C=C(c2ccc(Br)cc2)S(=O)(=O)CC1
InChIInChI=1S/C10H9BrO4S2/c11-9-3-1-8(2-4-9)10-7-16(12,13)5-6-17(10,14)15/h1-4,7H,5-6H2
InChIKeyARPYCVWXTOWENJ-UHFFFAOYSA-N
MW337.22 g/mol
LogP1.59
Rot. Bonds1

About 5-(4-bromophenyl)-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide

5-(4-bromophenyl)-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide (PubChem CID 12043584) has the molecular formula C10H9BrO4S2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide.

Molecular Properties

Compound Name5-(4-bromophenyl)-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide
PubChem CID12043584
Molecular FormulaC10H9BrO4S2
Molecular Weight337.22 g/mol
Exact Mass335.91
IUPAC Name5-(4-bromophenyl)-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide
SMILESO=S1(=O)C=C(c2ccc(Br)cc2)S(=O)(=O)CC1
InChIInChI=1S/C10H9BrO4S2/c11-9-3-1-8(2-4-9)10-7-16(12,13)5-6-17(10,14)15/h1-4,7H,5-6H2
InChIKeyARPYCVWXTOWENJ-UHFFFAOYSA-N
XLogP1.59
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide?
The IUPAC name of 5-(4-bromophenyl)-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide (CID 12043584) is 5-(4-bromophenyl)-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide.
What is the SMILES notation for 5-(4-bromophenyl)-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide?
The canonical SMILES for 5-(4-bromophenyl)-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide is O=S1(=O)C=C(c2ccc(Br)cc2)S(=O)(=O)CC1.
What is the InChIKey of 5-(4-bromophenyl)-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide?
The InChIKey is ARPYCVWXTOWENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4S2/c11-9-3-1-8(2-4-9)10-7-16(12,13)5-6-17(10,14)15/h1-4,7H,5-6H2.
What are the key properties of 5-(4-bromophenyl)-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide?
5-(4-bromophenyl)-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide has a molecular weight of 337.22 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxide is sourced from PubChem (CID 12043584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).