2-(azetidin-3-ylidene)-1-thiomorpholin-4-ylpropan-1-one

C10H16N2OS — CID 116674666

IUPAC2-(azetidin-3-ylidene)-1-thiomorpholin-4-ylpropan-1-one
SMILESCC(C(=O)N1CCSCC1)=C1CNC1
InChIInChI=1S/C10H16N2OS/c1-8(9-6-11-7-9)10(13)12-2-4-14-5-3-12/h11H,2-7H2,1H3
InChIKeyFGJAQTHYHKYEJI-UHFFFAOYSA-N
MW212.32 g/mol
LogP0.48
Rot. Bonds1

About 2-(azetidin-3-ylidene)-1-thiomorpholin-4-ylpropan-1-one

2-(azetidin-3-ylidene)-1-thiomorpholin-4-ylpropan-1-one (PubChem CID 116674666) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-1-thiomorpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-1-thiomorpholin-4-ylpropan-1-one
PubChem CID116674666
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name2-(azetidin-3-ylidene)-1-thiomorpholin-4-ylpropan-1-one
SMILESCC(C(=O)N1CCSCC1)=C1CNC1
InChIInChI=1S/C10H16N2OS/c1-8(9-6-11-7-9)10(13)12-2-4-14-5-3-12/h11H,2-7H2,1H3
InChIKeyFGJAQTHYHKYEJI-UHFFFAOYSA-N
XLogP0.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 50.48
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-thiomorpholin-4-ylpropan-1-one?
The IUPAC name of 2-(azetidin-3-ylidene)-1-thiomorpholin-4-ylpropan-1-one (CID 116674666) is 2-(azetidin-3-ylidene)-1-thiomorpholin-4-ylpropan-1-one.
What is the SMILES notation for 2-(azetidin-3-ylidene)-1-thiomorpholin-4-ylpropan-1-one?
The canonical SMILES for 2-(azetidin-3-ylidene)-1-thiomorpholin-4-ylpropan-1-one is CC(C(=O)N1CCSCC1)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-1-thiomorpholin-4-ylpropan-1-one?
The InChIKey is FGJAQTHYHKYEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-8(9-6-11-7-9)10(13)12-2-4-14-5-3-12/h11H,2-7H2,1H3.
What are the key properties of 2-(azetidin-3-ylidene)-1-thiomorpholin-4-ylpropan-1-one?
2-(azetidin-3-ylidene)-1-thiomorpholin-4-ylpropan-1-one has a molecular weight of 212.32 g/mol, XLogP of 0.48, 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-thiomorpholin-4-ylpropan-1-one is sourced from PubChem (CID 116674666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).