[(E)-3,3-dimethylbut-1-enyl]sulfonylbenzene

C12H16O2S — CID 10911202

IUPAC[(E)-3,3-dimethylbut-1-enyl]sulfonylbenzene
SMILESCC(C)(C)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O2S/c1-12(2,3)9-10-15(13,14)11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9+
InChIKeySCSUSRUDJMFYOJ-MDZDMXLPSA-N
MW224.33 g/mol
LogP3.02
Rot. Bonds2

About [(E)-3,3-dimethylbut-1-enyl]sulfonylbenzene

[(E)-3,3-dimethylbut-1-enyl]sulfonylbenzene (PubChem CID 10911202) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is [(E)-3,3-dimethylbut-1-enyl]sulfonylbenzene.

Molecular Properties

Compound Name[(E)-3,3-dimethylbut-1-enyl]sulfonylbenzene
PubChem CID10911202
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name[(E)-3,3-dimethylbut-1-enyl]sulfonylbenzene
SMILESCC(C)(C)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O2S/c1-12(2,3)9-10-15(13,14)11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9+
InChIKeySCSUSRUDJMFYOJ-MDZDMXLPSA-N
XLogP3.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(E)-3,3-dimethylbut-1-enyl]sulfonylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-3,3-dimethylbut-1-enyl]sulfonylbenzene?
The IUPAC name of [(E)-3,3-dimethylbut-1-enyl]sulfonylbenzene (CID 10911202) is [(E)-3,3-dimethylbut-1-enyl]sulfonylbenzene.
What is the SMILES notation for [(E)-3,3-dimethylbut-1-enyl]sulfonylbenzene?
The canonical SMILES for [(E)-3,3-dimethylbut-1-enyl]sulfonylbenzene is CC(C)(C)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-3,3-dimethylbut-1-enyl]sulfonylbenzene?
The InChIKey is SCSUSRUDJMFYOJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H16O2S/c1-12(2,3)9-10-15(13,14)11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9+.
What are the key properties of [(E)-3,3-dimethylbut-1-enyl]sulfonylbenzene?
[(E)-3,3-dimethylbut-1-enyl]sulfonylbenzene has a molecular weight of 224.33 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,3-dimethylbut-1-enyl]sulfonylbenzene is sourced from PubChem (CID 10911202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).