(E)-4-methyl-1-methylsulfonylpent-1-en-3-one

C7H12O3S — CID 165384333

IUPAC(E)-4-methyl-1-methylsulfonylpent-1-en-3-one
SMILESCC(C)C(=O)/C=C/S(C)(=O)=O
InChIInChI=1S/C7H12O3S/c1-6(2)7(8)4-5-11(3,9)10/h4-6H,1-3H3/b5-4+
InChIKeyYCVGPASIMPXOSC-SNAWJCMRSA-N
MW176.24 g/mol
LogP0.77
Rot. Bonds3

About (E)-4-methyl-1-methylsulfonylpent-1-en-3-one

(E)-4-methyl-1-methylsulfonylpent-1-en-3-one (PubChem CID 165384333) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is (E)-4-methyl-1-methylsulfonylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-4-methyl-1-methylsulfonylpent-1-en-3-one
PubChem CID165384333
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name(E)-4-methyl-1-methylsulfonylpent-1-en-3-one
SMILESCC(C)C(=O)/C=C/S(C)(=O)=O
InChIInChI=1S/C7H12O3S/c1-6(2)7(8)4-5-11(3,9)10/h4-6H,1-3H3/b5-4+
InChIKeyYCVGPASIMPXOSC-SNAWJCMRSA-N
XLogP0.77
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.77
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 (E)-4-methyl-1-methylsulfonylpent-1-en-3-one?
The IUPAC name of (E)-4-methyl-1-methylsulfonylpent-1-en-3-one (CID 165384333) is (E)-4-methyl-1-methylsulfonylpent-1-en-3-one.
What is the SMILES notation for (E)-4-methyl-1-methylsulfonylpent-1-en-3-one?
The canonical SMILES for (E)-4-methyl-1-methylsulfonylpent-1-en-3-one is CC(C)C(=O)/C=C/S(C)(=O)=O.
What is the InChIKey of (E)-4-methyl-1-methylsulfonylpent-1-en-3-one?
The InChIKey is YCVGPASIMPXOSC-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H12O3S/c1-6(2)7(8)4-5-11(3,9)10/h4-6H,1-3H3/b5-4+.
What are the key properties of (E)-4-methyl-1-methylsulfonylpent-1-en-3-one?
(E)-4-methyl-1-methylsulfonylpent-1-en-3-one has a molecular weight of 176.24 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-1-methylsulfonylpent-1-en-3-one is sourced from PubChem (CID 165384333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).