(2S)-4-benzoyl-2-methyl-2-prop-2-enylthiomorpholin-3-one

C15H17NO2S — CID 121263085

IUPAC(2S)-4-benzoyl-2-methyl-2-prop-2-enylthiomorpholin-3-one
SMILESC=CC[C@]1(C)SCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C15H17NO2S/c1-3-9-15(2)14(18)16(10-11-19-15)13(17)12-7-5-4-6-8-12/h3-8H,1,9-11H2,2H3/t15-/m0/s1
InChIKeyGIWWIAGWTBLFID-HNNXBMFYSA-N
MW275.37 g/mol
LogP2.74
Rot. Bonds3

About (2S)-4-benzoyl-2-methyl-2-prop-2-enylthiomorpholin-3-one

(2S)-4-benzoyl-2-methyl-2-prop-2-enylthiomorpholin-3-one (PubChem CID 121263085) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is (2S)-4-benzoyl-2-methyl-2-prop-2-enylthiomorpholin-3-one.

Molecular Properties

Compound Name(2S)-4-benzoyl-2-methyl-2-prop-2-enylthiomorpholin-3-one
PubChem CID121263085
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name(2S)-4-benzoyl-2-methyl-2-prop-2-enylthiomorpholin-3-one
SMILESC=CC[C@]1(C)SCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C15H17NO2S/c1-3-9-15(2)14(18)16(10-11-19-15)13(17)12-7-5-4-6-8-12/h3-8H,1,9-11H2,2H3/t15-/m0/s1
InChIKeyGIWWIAGWTBLFID-HNNXBMFYSA-N
XLogP2.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzoyl-2-methyl-2-prop-2-enylthiomorpholin-3-one?
The IUPAC name of (2S)-4-benzoyl-2-methyl-2-prop-2-enylthiomorpholin-3-one (CID 121263085) is (2S)-4-benzoyl-2-methyl-2-prop-2-enylthiomorpholin-3-one.
What is the SMILES notation for (2S)-4-benzoyl-2-methyl-2-prop-2-enylthiomorpholin-3-one?
The canonical SMILES for (2S)-4-benzoyl-2-methyl-2-prop-2-enylthiomorpholin-3-one is C=CC[C@]1(C)SCCN(C(=O)c2ccccc2)C1=O.
What is the InChIKey of (2S)-4-benzoyl-2-methyl-2-prop-2-enylthiomorpholin-3-one?
The InChIKey is GIWWIAGWTBLFID-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-3-9-15(2)14(18)16(10-11-19-15)13(17)12-7-5-4-6-8-12/h3-8H,1,9-11H2,2H3/t15-/m0/s1.
What are the key properties of (2S)-4-benzoyl-2-methyl-2-prop-2-enylthiomorpholin-3-one?
(2S)-4-benzoyl-2-methyl-2-prop-2-enylthiomorpholin-3-one has a molecular weight of 275.37 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzoyl-2-methyl-2-prop-2-enylthiomorpholin-3-one is sourced from PubChem (CID 121263085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).