2-(azetidin-3-ylidene)-1-(2-methylthiomorpholin-4-yl)propan-1-one

C11H18N2OS — CID 116679094

IUPAC2-(azetidin-3-ylidene)-1-(2-methylthiomorpholin-4-yl)propan-1-one
SMILESCC(C(=O)N1CCSC(C)C1)=C1CNC1
InChIInChI=1S/C11H18N2OS/c1-8-7-13(3-4-15-8)11(14)9(2)10-5-12-6-10/h8,12H,3-7H2,1-2H3
InChIKeyRVEHAAHLBJUBJR-UHFFFAOYSA-N
MW226.34 g/mol
LogP0.87
Rot. Bonds1

About 2-(azetidin-3-ylidene)-1-(2-methylthiomorpholin-4-yl)propan-1-one

2-(azetidin-3-ylidene)-1-(2-methylthiomorpholin-4-yl)propan-1-one (PubChem CID 116679094) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-1-(2-methylthiomorpholin-4-yl)propan-1-one.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-1-(2-methylthiomorpholin-4-yl)propan-1-one
PubChem CID116679094
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name2-(azetidin-3-ylidene)-1-(2-methylthiomorpholin-4-yl)propan-1-one
SMILESCC(C(=O)N1CCSC(C)C1)=C1CNC1
InChIInChI=1S/C11H18N2OS/c1-8-7-13(3-4-15-8)11(14)9(2)10-5-12-6-10/h8,12H,3-7H2,1-2H3
InChIKeyRVEHAAHLBJUBJR-UHFFFAOYSA-N
XLogP0.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 50.87
H-Bond Donors ≤ 51
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-(azetidin-3-ylidene)-1-(2-methylthiomorpholin-4-yl)propan-1-one?
The IUPAC name of 2-(azetidin-3-ylidene)-1-(2-methylthiomorpholin-4-yl)propan-1-one (CID 116679094) is 2-(azetidin-3-ylidene)-1-(2-methylthiomorpholin-4-yl)propan-1-one.
What is the SMILES notation for 2-(azetidin-3-ylidene)-1-(2-methylthiomorpholin-4-yl)propan-1-one?
The canonical SMILES for 2-(azetidin-3-ylidene)-1-(2-methylthiomorpholin-4-yl)propan-1-one is CC(C(=O)N1CCSC(C)C1)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-1-(2-methylthiomorpholin-4-yl)propan-1-one?
The InChIKey is RVEHAAHLBJUBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-8-7-13(3-4-15-8)11(14)9(2)10-5-12-6-10/h8,12H,3-7H2,1-2H3.
What are the key properties of 2-(azetidin-3-ylidene)-1-(2-methylthiomorpholin-4-yl)propan-1-one?
2-(azetidin-3-ylidene)-1-(2-methylthiomorpholin-4-yl)propan-1-one has a molecular weight of 226.34 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-1-(2-methylthiomorpholin-4-yl)propan-1-one is sourced from PubChem (CID 116679094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).