1-but-3-enyl-3-ethylsulfonylbenzene

C12H16O2S — CID 83926604

IUPAC1-but-3-enyl-3-ethylsulfonylbenzene
SMILESC=CCCc1cccc(S(=O)(=O)CC)c1
InChIInChI=1S/C12H16O2S/c1-3-5-7-11-8-6-9-12(10-11)15(13,14)4-2/h3,6,8-10H,1,4-5,7H2,2H3
InChIKeyHKPPCWTTWVNEED-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.60
Rot. Bonds5

About 1-but-3-enyl-3-ethylsulfonylbenzene

1-but-3-enyl-3-ethylsulfonylbenzene (PubChem CID 83926604) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 1-but-3-enyl-3-ethylsulfonylbenzene.

Molecular Properties

Compound Name1-but-3-enyl-3-ethylsulfonylbenzene
PubChem CID83926604
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name1-but-3-enyl-3-ethylsulfonylbenzene
SMILESC=CCCc1cccc(S(=O)(=O)CC)c1
InChIInChI=1S/C12H16O2S/c1-3-5-7-11-8-6-9-12(10-11)15(13,14)4-2/h3,6,8-10H,1,4-5,7H2,2H3
InChIKeyHKPPCWTTWVNEED-UHFFFAOYSA-N
XLogP2.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.60
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 1-but-3-enyl-3-ethylsulfonylbenzene?
The IUPAC name of 1-but-3-enyl-3-ethylsulfonylbenzene (CID 83926604) is 1-but-3-enyl-3-ethylsulfonylbenzene.
What is the SMILES notation for 1-but-3-enyl-3-ethylsulfonylbenzene?
The canonical SMILES for 1-but-3-enyl-3-ethylsulfonylbenzene is C=CCCc1cccc(S(=O)(=O)CC)c1.
What is the InChIKey of 1-but-3-enyl-3-ethylsulfonylbenzene?
The InChIKey is HKPPCWTTWVNEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-3-5-7-11-8-6-9-12(10-11)15(13,14)4-2/h3,6,8-10H,1,4-5,7H2,2H3.
What are the key properties of 1-but-3-enyl-3-ethylsulfonylbenzene?
1-but-3-enyl-3-ethylsulfonylbenzene has a molecular weight of 224.32 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-3-ethylsulfonylbenzene is sourced from PubChem (CID 83926604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).