1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-ol

C11H15BrO3S2 — CID 66145610

IUPAC1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-ol
SMILESCS(=O)(=O)CCC(O)CSc1ccccc1Br
InChIInChI=1S/C11H15BrO3S2/c1-17(14,15)7-6-9(13)8-16-11-5-3-2-4-10(11)12/h2-5,9,13H,6-8H2,1H3
InChIKeyFOGLHVIQSPTXLC-UHFFFAOYSA-N
MW339.28 g/mol
LogP2.34
Rot. Bonds6

About 1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-ol

1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-ol (PubChem CID 66145610) has the molecular formula C11H15BrO3S2 and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-ol.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-ol
PubChem CID66145610
Molecular FormulaC11H15BrO3S2
Molecular Weight339.28 g/mol
Exact Mass337.96
IUPAC Name1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-ol
SMILESCS(=O)(=O)CCC(O)CSc1ccccc1Br
InChIInChI=1S/C11H15BrO3S2/c1-17(14,15)7-6-9(13)8-16-11-5-3-2-4-10(11)12/h2-5,9,13H,6-8H2,1H3
InChIKeyFOGLHVIQSPTXLC-UHFFFAOYSA-N
XLogP2.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-ol?
The IUPAC name of 1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-ol (CID 66145610) is 1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-ol.
What is the SMILES notation for 1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-ol?
The canonical SMILES for 1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-ol is CS(=O)(=O)CCC(O)CSc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-ol?
The InChIKey is FOGLHVIQSPTXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO3S2/c1-17(14,15)7-6-9(13)8-16-11-5-3-2-4-10(11)12/h2-5,9,13H,6-8H2,1H3.
What are the key properties of 1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-ol?
1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-ol has a molecular weight of 339.28 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-ol is sourced from PubChem (CID 66145610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).