4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3,5-dione

C12H10F3NO2S — CID 1478957

IUPAC4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3,5-dione
SMILESO=C1CSCC(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO2S/c13-12(14,15)9-3-1-2-8(4-9)5-16-10(17)6-19-7-11(16)18/h1-4H,5-7H2
InChIKeyNFKCFSNBMSIUTG-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.31
Rot. Bonds2

About 4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3,5-dione

4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3,5-dione (PubChem CID 1478957) has the molecular formula C12H10F3NO2S and a molecular weight of 289.28 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3,5-dione.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3,5-dione
PubChem CID1478957
Molecular FormulaC12H10F3NO2S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC Name4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3,5-dione
SMILESO=C1CSCC(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO2S/c13-12(14,15)9-3-1-2-8(4-9)5-16-10(17)6-19-7-11(16)18/h1-4H,5-7H2
InChIKeyNFKCFSNBMSIUTG-UHFFFAOYSA-N
XLogP2.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3,5-dione?
The IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3,5-dione (CID 1478957) is 4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3,5-dione.
What is the SMILES notation for 4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3,5-dione?
The canonical SMILES for 4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3,5-dione is O=C1CSCC(=O)N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3,5-dione?
The InChIKey is NFKCFSNBMSIUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2S/c13-12(14,15)9-3-1-2-8(4-9)5-16-10(17)6-19-7-11(16)18/h1-4H,5-7H2.
What are the key properties of 4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3,5-dione?
4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3,5-dione has a molecular weight of 289.28 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3,5-dione is sourced from PubChem (CID 1478957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).