2,4-dimethyl-4-methylsulfonylpent-1-en-3-one

C8H14O3S — CID 115780896

IUPAC2,4-dimethyl-4-methylsulfonylpent-1-en-3-one
SMILESC=C(C)C(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C8H14O3S/c1-6(2)7(9)8(3,4)12(5,10)11/h1H2,2-5H3
InChIKeyWDQFJASFCKDGDH-UHFFFAOYSA-N
MW190.26 g/mol
LogP0.95
Rot. Bonds3

About 2,4-dimethyl-4-methylsulfonylpent-1-en-3-one

2,4-dimethyl-4-methylsulfonylpent-1-en-3-one (PubChem CID 115780896) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 2,4-dimethyl-4-methylsulfonylpent-1-en-3-one.

Molecular Properties

Compound Name2,4-dimethyl-4-methylsulfonylpent-1-en-3-one
PubChem CID115780896
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name2,4-dimethyl-4-methylsulfonylpent-1-en-3-one
SMILESC=C(C)C(=O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C8H14O3S/c1-6(2)7(9)8(3,4)12(5,10)11/h1H2,2-5H3
InChIKeyWDQFJASFCKDGDH-UHFFFAOYSA-N
XLogP0.95
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.95
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 2,4-dimethyl-4-methylsulfonylpent-1-en-3-one?
The IUPAC name of 2,4-dimethyl-4-methylsulfonylpent-1-en-3-one (CID 115780896) is 2,4-dimethyl-4-methylsulfonylpent-1-en-3-one.
What is the SMILES notation for 2,4-dimethyl-4-methylsulfonylpent-1-en-3-one?
The canonical SMILES for 2,4-dimethyl-4-methylsulfonylpent-1-en-3-one is C=C(C)C(=O)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 2,4-dimethyl-4-methylsulfonylpent-1-en-3-one?
The InChIKey is WDQFJASFCKDGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-6(2)7(9)8(3,4)12(5,10)11/h1H2,2-5H3.
What are the key properties of 2,4-dimethyl-4-methylsulfonylpent-1-en-3-one?
2,4-dimethyl-4-methylsulfonylpent-1-en-3-one has a molecular weight of 190.26 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4-methylsulfonylpent-1-en-3-one is sourced from PubChem (CID 115780896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).