1-bromo-2-(4-methylphenyl)sulfonylsulfanylbenzene

C13H11BrO2S2 — CID 122202525

IUPAC1-bromo-2-(4-methylphenyl)sulfonylsulfanylbenzene
SMILESCc1ccc(S(=O)(=O)Sc2ccccc2Br)cc1
InChIInChI=1S/C13H11BrO2S2/c1-10-6-8-11(9-7-10)18(15,16)17-13-5-3-2-4-12(13)14/h2-9H,1H3
InChIKeyCBUJBGQMDZXCQT-UHFFFAOYSA-N
MW343.27 g/mol
LogP4.24
Rot. Bonds3

About 1-bromo-2-(4-methylphenyl)sulfonylsulfanylbenzene

1-bromo-2-(4-methylphenyl)sulfonylsulfanylbenzene (PubChem CID 122202525) has the molecular formula C13H11BrO2S2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 1-bromo-2-(4-methylphenyl)sulfonylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-2-(4-methylphenyl)sulfonylsulfanylbenzene
PubChem CID122202525
Molecular FormulaC13H11BrO2S2
Molecular Weight343.27 g/mol
Exact Mass341.94
IUPAC Name1-bromo-2-(4-methylphenyl)sulfonylsulfanylbenzene
SMILESCc1ccc(S(=O)(=O)Sc2ccccc2Br)cc1
InChIInChI=1S/C13H11BrO2S2/c1-10-6-8-11(9-7-10)18(15,16)17-13-5-3-2-4-12(13)14/h2-9H,1H3
InChIKeyCBUJBGQMDZXCQT-UHFFFAOYSA-N
XLogP4.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-[1-(4-methylphenyl)sulfonylethyl]benzene
CID 10903898
N-[1-(2-bromophenyl)sulfanyl-3-methylbutan-2-yl]-4-methylbenzenesulfonamide
CID 122392271
2,5-bis[(4-methylphenyl)sulfonylsulfanyl]-1,3,4-thiadiazole
CID 18731428
CID 90961754
CID 90961754
[2-(2-bromophenyl)sulfanyl-5-methylphenyl]methanamine
CID 107931418
N-[(1R)-1-(2-bromophenyl)but-3-ynyl]-4-methylbenzenesulfonamide
CID 154710736
N-[(2-bromophenyl)-methyl-λ4-sulfanylidene]-4-methylbenzenesulfonamide
CID 85398945
N-[1-(2-bromophenyl)-2-hydroxyethyl]-4-methylbenzenesulfonamide
CID 171590028
2-(2-bromophenyl)sulfanyl-1-(4-methylphenyl)ethanol
CID 66144447
1-(4-bromophenyl)sulfonyl-4-methylbenzene
CID 11426909
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(4-methylphenyl)sulfonylsulfanylbenzene?
The IUPAC name of 1-bromo-2-(4-methylphenyl)sulfonylsulfanylbenzene (CID 122202525) is 1-bromo-2-(4-methylphenyl)sulfonylsulfanylbenzene.
What is the SMILES notation for 1-bromo-2-(4-methylphenyl)sulfonylsulfanylbenzene?
The canonical SMILES for 1-bromo-2-(4-methylphenyl)sulfonylsulfanylbenzene is Cc1ccc(S(=O)(=O)Sc2ccccc2Br)cc1.
What is the InChIKey of 1-bromo-2-(4-methylphenyl)sulfonylsulfanylbenzene?
The InChIKey is CBUJBGQMDZXCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2S2/c1-10-6-8-11(9-7-10)18(15,16)17-13-5-3-2-4-12(13)14/h2-9H,1H3.
What are the key properties of 1-bromo-2-(4-methylphenyl)sulfonylsulfanylbenzene?
1-bromo-2-(4-methylphenyl)sulfonylsulfanylbenzene has a molecular weight of 343.27 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(4-methylphenyl)sulfonylsulfanylbenzene is sourced from PubChem (CID 122202525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).