4-ethylsulfonylbut-1-ene

C6H12O2S — CID 57039328

IUPAC4-ethylsulfonylbut-1-ene
SMILESC=CCCS(=O)(=O)CC
InChIInChI=1S/C6H12O2S/c1-3-5-6-9(7,8)4-2/h3H,1,4-6H2,2H3
InChIKeyCTXFJKJHFBKFJR-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.00
Rot. Bonds4

About 4-ethylsulfonylbut-1-ene

4-ethylsulfonylbut-1-ene (PubChem CID 57039328) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 4-ethylsulfonylbut-1-ene.

Molecular Properties

Compound Name4-ethylsulfonylbut-1-ene
PubChem CID57039328
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name4-ethylsulfonylbut-1-ene
SMILESC=CCCS(=O)(=O)CC
InChIInChI=1S/C6H12O2S/c1-3-5-6-9(7,8)4-2/h3H,1,4-6H2,2H3
InChIKeyCTXFJKJHFBKFJR-UHFFFAOYSA-N
XLogP1.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.00
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 4-ethylsulfonylbut-1-ene?
The IUPAC name of 4-ethylsulfonylbut-1-ene (CID 57039328) is 4-ethylsulfonylbut-1-ene.
What is the SMILES notation for 4-ethylsulfonylbut-1-ene?
The canonical SMILES for 4-ethylsulfonylbut-1-ene is C=CCCS(=O)(=O)CC.
What is the InChIKey of 4-ethylsulfonylbut-1-ene?
The InChIKey is CTXFJKJHFBKFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-3-5-6-9(7,8)4-2/h3H,1,4-6H2,2H3.
What are the key properties of 4-ethylsulfonylbut-1-ene?
4-ethylsulfonylbut-1-ene has a molecular weight of 148.23 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonylbut-1-ene is sourced from PubChem (CID 57039328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).