(E)-1-(3-ethyl-2-methylthiomorpholin-4-yl)but-2-en-1-one

C11H19NOS — CID 12517865

IUPAC(E)-1-(3-ethyl-2-methylthiomorpholin-4-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCSC(C)C1CC
InChIInChI=1S/C11H19NOS/c1-4-6-11(13)12-7-8-14-9(3)10(12)5-2/h4,6,9-10H,5,7-8H2,1-3H3/b6-4+
InChIKeyGWOAROHWVHEMHI-GQCTYLIASA-N
MW213.35 g/mol
LogP2.31
Rot. Bonds2

About (E)-1-(3-ethyl-2-methylthiomorpholin-4-yl)but-2-en-1-one

(E)-1-(3-ethyl-2-methylthiomorpholin-4-yl)but-2-en-1-one (PubChem CID 12517865) has the molecular formula C11H19NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is (E)-1-(3-ethyl-2-methylthiomorpholin-4-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-ethyl-2-methylthiomorpholin-4-yl)but-2-en-1-one
PubChem CID12517865
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC Name(E)-1-(3-ethyl-2-methylthiomorpholin-4-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCSC(C)C1CC
InChIInChI=1S/C11H19NOS/c1-4-6-11(13)12-7-8-14-9(3)10(12)5-2/h4,6,9-10H,5,7-8H2,1-3H3/b6-4+
InChIKeyGWOAROHWVHEMHI-GQCTYLIASA-N
XLogP2.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-(3-ethyl-2-methylthiomorpholin-4-yl)but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-ethyl-2-methylthiomorpholin-4-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(3-ethyl-2-methylthiomorpholin-4-yl)but-2-en-1-one (CID 12517865) is (E)-1-(3-ethyl-2-methylthiomorpholin-4-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(3-ethyl-2-methylthiomorpholin-4-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(3-ethyl-2-methylthiomorpholin-4-yl)but-2-en-1-one is C/C=C/C(=O)N1CCSC(C)C1CC.
What is the InChIKey of (E)-1-(3-ethyl-2-methylthiomorpholin-4-yl)but-2-en-1-one?
The InChIKey is GWOAROHWVHEMHI-GQCTYLIASA-N. The full InChI is InChI=1S/C11H19NOS/c1-4-6-11(13)12-7-8-14-9(3)10(12)5-2/h4,6,9-10H,5,7-8H2,1-3H3/b6-4+.
What are the key properties of (E)-1-(3-ethyl-2-methylthiomorpholin-4-yl)but-2-en-1-one?
(E)-1-(3-ethyl-2-methylthiomorpholin-4-yl)but-2-en-1-one has a molecular weight of 213.35 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-ethyl-2-methylthiomorpholin-4-yl)but-2-en-1-one is sourced from PubChem (CID 12517865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).