3-(methylsulfonylmethyl)but-3-en-2-one

C6H10O3S — CID 18731936

IUPAC3-(methylsulfonylmethyl)but-3-en-2-one
SMILESC=C(CS(C)(=O)=O)C(C)=O
InChIInChI=1S/C6H10O3S/c1-5(6(2)7)4-10(3,8)9/h1,4H2,2-3H3
InChIKeyADYMXHIXXYWTQD-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.18
Rot. Bonds3

About 3-(methylsulfonylmethyl)but-3-en-2-one

3-(methylsulfonylmethyl)but-3-en-2-one (PubChem CID 18731936) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 3-(methylsulfonylmethyl)but-3-en-2-one.

Molecular Properties

Compound Name3-(methylsulfonylmethyl)but-3-en-2-one
PubChem CID18731936
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name3-(methylsulfonylmethyl)but-3-en-2-one
SMILESC=C(CS(C)(=O)=O)C(C)=O
InChIInChI=1S/C6H10O3S/c1-5(6(2)7)4-10(3,8)9/h1,4H2,2-3H3
InChIKeyADYMXHIXXYWTQD-UHFFFAOYSA-N
XLogP0.18
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.18
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 3-(methylsulfonylmethyl)but-3-en-2-one?
The IUPAC name of 3-(methylsulfonylmethyl)but-3-en-2-one (CID 18731936) is 3-(methylsulfonylmethyl)but-3-en-2-one.
What is the SMILES notation for 3-(methylsulfonylmethyl)but-3-en-2-one?
The canonical SMILES for 3-(methylsulfonylmethyl)but-3-en-2-one is C=C(CS(C)(=O)=O)C(C)=O.
What is the InChIKey of 3-(methylsulfonylmethyl)but-3-en-2-one?
The InChIKey is ADYMXHIXXYWTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-5(6(2)7)4-10(3,8)9/h1,4H2,2-3H3.
What are the key properties of 3-(methylsulfonylmethyl)but-3-en-2-one?
3-(methylsulfonylmethyl)but-3-en-2-one has a molecular weight of 162.21 g/mol, XLogP of 0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethyl)but-3-en-2-one is sourced from PubChem (CID 18731936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).