1-(2-methylsulfanylacetyl)-3-propan-2-ylideneazetidin-2-one

C9H13NO2S — CID 57050487

IUPAC1-(2-methylsulfanylacetyl)-3-propan-2-ylideneazetidin-2-one
SMILESCSCC(=O)N1CC(=C(C)C)C1=O
InChIInChI=1S/C9H13NO2S/c1-6(2)7-4-10(9(7)12)8(11)5-13-3/h4-5H2,1-3H3
InChIKeyIYAORXGVLXULPL-UHFFFAOYSA-N
MW199.27 g/mol
LogP1.05
Rot. Bonds2

About 1-(2-methylsulfanylacetyl)-3-propan-2-ylideneazetidin-2-one

1-(2-methylsulfanylacetyl)-3-propan-2-ylideneazetidin-2-one (PubChem CID 57050487) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 1-(2-methylsulfanylacetyl)-3-propan-2-ylideneazetidin-2-one.

Molecular Properties

Compound Name1-(2-methylsulfanylacetyl)-3-propan-2-ylideneazetidin-2-one
PubChem CID57050487
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name1-(2-methylsulfanylacetyl)-3-propan-2-ylideneazetidin-2-one
SMILESCSCC(=O)N1CC(=C(C)C)C1=O
InChIInChI=1S/C9H13NO2S/c1-6(2)7-4-10(9(7)12)8(11)5-13-3/h4-5H2,1-3H3
InChIKeyIYAORXGVLXULPL-UHFFFAOYSA-N
XLogP1.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.05
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 1-(2-methylsulfanylacetyl)-3-propan-2-ylideneazetidin-2-one?
The IUPAC name of 1-(2-methylsulfanylacetyl)-3-propan-2-ylideneazetidin-2-one (CID 57050487) is 1-(2-methylsulfanylacetyl)-3-propan-2-ylideneazetidin-2-one.
What is the SMILES notation for 1-(2-methylsulfanylacetyl)-3-propan-2-ylideneazetidin-2-one?
The canonical SMILES for 1-(2-methylsulfanylacetyl)-3-propan-2-ylideneazetidin-2-one is CSCC(=O)N1CC(=C(C)C)C1=O.
What is the InChIKey of 1-(2-methylsulfanylacetyl)-3-propan-2-ylideneazetidin-2-one?
The InChIKey is IYAORXGVLXULPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-6(2)7-4-10(9(7)12)8(11)5-13-3/h4-5H2,1-3H3.
What are the key properties of 1-(2-methylsulfanylacetyl)-3-propan-2-ylideneazetidin-2-one?
1-(2-methylsulfanylacetyl)-3-propan-2-ylideneazetidin-2-one has a molecular weight of 199.27 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylacetyl)-3-propan-2-ylideneazetidin-2-one is sourced from PubChem (CID 57050487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).