1-(3-ethylsulfonylthiomorpholin-4-yl)prop-2-en-1-one

C9H15NO3S2 — CID 66376554

IUPAC1-(3-ethylsulfonylthiomorpholin-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCSCC1S(=O)(=O)CC
InChIInChI=1S/C9H15NO3S2/c1-3-8(11)10-5-6-14-7-9(10)15(12,13)4-2/h3,9H,1,4-7H2,2H3
InChIKeyQHAQPFQNHHDGPX-UHFFFAOYSA-N
MW249.36 g/mol
LogP0.51
Rot. Bonds3

About 1-(3-ethylsulfonylthiomorpholin-4-yl)prop-2-en-1-one

1-(3-ethylsulfonylthiomorpholin-4-yl)prop-2-en-1-one (PubChem CID 66376554) has the molecular formula C9H15NO3S2 and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-(3-ethylsulfonylthiomorpholin-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-ethylsulfonylthiomorpholin-4-yl)prop-2-en-1-one
PubChem CID66376554
Molecular FormulaC9H15NO3S2
Molecular Weight249.36 g/mol
Exact Mass249.05
IUPAC Name1-(3-ethylsulfonylthiomorpholin-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCSCC1S(=O)(=O)CC
InChIInChI=1S/C9H15NO3S2/c1-3-8(11)10-5-6-14-7-9(10)15(12,13)4-2/h3,9H,1,4-7H2,2H3
InChIKeyQHAQPFQNHHDGPX-UHFFFAOYSA-N
XLogP0.51
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-ethylsulfonylthiomorpholin-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-ethylsulfonylthiomorpholin-4-yl)prop-2-en-1-one (CID 66376554) is 1-(3-ethylsulfonylthiomorpholin-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-ethylsulfonylthiomorpholin-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-ethylsulfonylthiomorpholin-4-yl)prop-2-en-1-one is C=CC(=O)N1CCSCC1S(=O)(=O)CC.
What is the InChIKey of 1-(3-ethylsulfonylthiomorpholin-4-yl)prop-2-en-1-one?
The InChIKey is QHAQPFQNHHDGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S2/c1-3-8(11)10-5-6-14-7-9(10)15(12,13)4-2/h3,9H,1,4-7H2,2H3.
What are the key properties of 1-(3-ethylsulfonylthiomorpholin-4-yl)prop-2-en-1-one?
1-(3-ethylsulfonylthiomorpholin-4-yl)prop-2-en-1-one has a molecular weight of 249.36 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfonylthiomorpholin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 66376554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).