3-methylbut-2-enylsulfonylbenzene

C11H14O2S — CID 684094

IUPAC3-methylbut-2-enylsulfonylbenzene
SMILESCC(C)=CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O2S/c1-10(2)8-9-14(12,13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyVHGJFEIINHHUSQ-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.43
Rot. Bonds3

About 3-methylbut-2-enylsulfonylbenzene

3-methylbut-2-enylsulfonylbenzene (PubChem CID 684094) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 3-methylbut-2-enylsulfonylbenzene.

Molecular Properties

Compound Name3-methylbut-2-enylsulfonylbenzene
PubChem CID684094
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name3-methylbut-2-enylsulfonylbenzene
SMILESCC(C)=CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O2S/c1-10(2)8-9-14(12,13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyVHGJFEIINHHUSQ-UHFFFAOYSA-N
XLogP2.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enylsulfonylbenzene?
The IUPAC name of 3-methylbut-2-enylsulfonylbenzene (CID 684094) is 3-methylbut-2-enylsulfonylbenzene.
What is the SMILES notation for 3-methylbut-2-enylsulfonylbenzene?
The canonical SMILES for 3-methylbut-2-enylsulfonylbenzene is CC(C)=CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-methylbut-2-enylsulfonylbenzene?
The InChIKey is VHGJFEIINHHUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-10(2)8-9-14(12,13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3.
What are the key properties of 3-methylbut-2-enylsulfonylbenzene?
3-methylbut-2-enylsulfonylbenzene has a molecular weight of 210.30 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enylsulfonylbenzene is sourced from PubChem (CID 684094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).