2,3-dimethylbutylsulfonylbenzene

C12H18O2S — CID 13358225

IUPAC2,3-dimethylbutylsulfonylbenzene
SMILESCC(C)C(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H18O2S/c1-10(2)11(3)9-15(13,14)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeyZCIMZXUGGAKDFC-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.75
Rot. Bonds4

About 2,3-dimethylbutylsulfonylbenzene

2,3-dimethylbutylsulfonylbenzene (PubChem CID 13358225) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 2,3-dimethylbutylsulfonylbenzene.

Molecular Properties

Compound Name2,3-dimethylbutylsulfonylbenzene
PubChem CID13358225
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name2,3-dimethylbutylsulfonylbenzene
SMILESCC(C)C(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H18O2S/c1-10(2)11(3)9-15(13,14)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeyZCIMZXUGGAKDFC-UHFFFAOYSA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutylsulfonylbenzene?
The IUPAC name of 2,3-dimethylbutylsulfonylbenzene (CID 13358225) is 2,3-dimethylbutylsulfonylbenzene.
What is the SMILES notation for 2,3-dimethylbutylsulfonylbenzene?
The canonical SMILES for 2,3-dimethylbutylsulfonylbenzene is CC(C)C(C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2,3-dimethylbutylsulfonylbenzene?
The InChIKey is ZCIMZXUGGAKDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-10(2)11(3)9-15(13,14)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 2,3-dimethylbutylsulfonylbenzene?
2,3-dimethylbutylsulfonylbenzene has a molecular weight of 226.34 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutylsulfonylbenzene is sourced from PubChem (CID 13358225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).