4-bromo-2-methylsulfanyl-1-methylsulfonylbenzene

C8H9BrO2S2 — CID 68517408

IUPAC4-bromo-2-methylsulfanyl-1-methylsulfonylbenzene
SMILESCSc1cc(Br)ccc1S(C)(=O)=O
InChIInChI=1S/C8H9BrO2S2/c1-12-7-5-6(9)3-4-8(7)13(2,10)11/h3-5H,1-2H3
InChIKeyFDPKNIMPZNOEIH-UHFFFAOYSA-N
MW281.20 g/mol
LogP2.57
Rot. Bonds2

About 4-bromo-2-methylsulfanyl-1-methylsulfonylbenzene

4-bromo-2-methylsulfanyl-1-methylsulfonylbenzene (PubChem CID 68517408) has the molecular formula C8H9BrO2S2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 4-bromo-2-methylsulfanyl-1-methylsulfonylbenzene.

Molecular Properties

Compound Name4-bromo-2-methylsulfanyl-1-methylsulfonylbenzene
PubChem CID68517408
Molecular FormulaC8H9BrO2S2
Molecular Weight281.20 g/mol
Exact Mass279.92
IUPAC Name4-bromo-2-methylsulfanyl-1-methylsulfonylbenzene
SMILESCSc1cc(Br)ccc1S(C)(=O)=O
InChIInChI=1S/C8H9BrO2S2/c1-12-7-5-6(9)3-4-8(7)13(2,10)11/h3-5H,1-2H3
InChIKeyFDPKNIMPZNOEIH-UHFFFAOYSA-N
XLogP2.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4-bromo-1-ethyl-2-methylsulfanylbenzene
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1-methyl-3-(3-methylsulfanyl-4-methylsulfonylphenyl)pyrazol-5-amine
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5-bromo-2-methylsulfanylphenol
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4-bromo-1-ethyl-2-methylsulfonylbenzene
CID 123635045
1-(3-methylsulfanyl-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 117461992
3-(5-bromo-2-methylsulfonylphenyl)butanal
CID 117490531
(E)-3-(5-bromo-2-methylsulfonylphenyl)prop-2-en-1-amine
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4-(3-methylsulfanyl-4-methylsulfonylphenyl)butanoic acid
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4-(1-isocyanatocyclopropyl)-2-methylsulfanyl-1-methylsulfonylbenzene
CID 117455583

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylsulfanyl-1-methylsulfonylbenzene?
The IUPAC name of 4-bromo-2-methylsulfanyl-1-methylsulfonylbenzene (CID 68517408) is 4-bromo-2-methylsulfanyl-1-methylsulfonylbenzene.
What is the SMILES notation for 4-bromo-2-methylsulfanyl-1-methylsulfonylbenzene?
The canonical SMILES for 4-bromo-2-methylsulfanyl-1-methylsulfonylbenzene is CSc1cc(Br)ccc1S(C)(=O)=O.
What is the InChIKey of 4-bromo-2-methylsulfanyl-1-methylsulfonylbenzene?
The InChIKey is FDPKNIMPZNOEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2S2/c1-12-7-5-6(9)3-4-8(7)13(2,10)11/h3-5H,1-2H3.
What are the key properties of 4-bromo-2-methylsulfanyl-1-methylsulfonylbenzene?
4-bromo-2-methylsulfanyl-1-methylsulfonylbenzene has a molecular weight of 281.20 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylsulfanyl-1-methylsulfonylbenzene is sourced from PubChem (CID 68517408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).