1-methylsulfonylbut-3-en-2-one

C5H8O3S — CID 58706043

IUPAC1-methylsulfonylbut-3-en-2-one
SMILESC=CC(=O)CS(C)(=O)=O
InChIInChI=1S/C5H8O3S/c1-3-5(6)4-9(2,7)8/h3H,1,4H2,2H3
InChIKeyUNBSVMDKASTQQK-UHFFFAOYSA-N
MW148.18 g/mol
LogP-0.21
Rot. Bonds3

About 1-methylsulfonylbut-3-en-2-one

1-methylsulfonylbut-3-en-2-one (PubChem CID 58706043) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is 1-methylsulfonylbut-3-en-2-one.

Molecular Properties

Compound Name1-methylsulfonylbut-3-en-2-one
PubChem CID58706043
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Name1-methylsulfonylbut-3-en-2-one
SMILESC=CC(=O)CS(C)(=O)=O
InChIInChI=1S/C5H8O3S/c1-3-5(6)4-9(2,7)8/h3H,1,4H2,2H3
InChIKeyUNBSVMDKASTQQK-UHFFFAOYSA-N
XLogP-0.21
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylbut-3-en-2-one?
The IUPAC name of 1-methylsulfonylbut-3-en-2-one (CID 58706043) is 1-methylsulfonylbut-3-en-2-one.
What is the SMILES notation for 1-methylsulfonylbut-3-en-2-one?
The canonical SMILES for 1-methylsulfonylbut-3-en-2-one is C=CC(=O)CS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonylbut-3-en-2-one?
The InChIKey is UNBSVMDKASTQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c1-3-5(6)4-9(2,7)8/h3H,1,4H2,2H3.
What are the key properties of 1-methylsulfonylbut-3-en-2-one?
1-methylsulfonylbut-3-en-2-one has a molecular weight of 148.18 g/mol, XLogP of -0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylbut-3-en-2-one is sourced from PubChem (CID 58706043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).