2-(3-fluoro-4-thiomorpholin-4-ylphenyl)isoindole-1,3-dione

C18H15FN2O2S — CID 168516267

IUPAC2-(3-fluoro-4-thiomorpholin-4-ylphenyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(N2CCSCC2)c(F)c1
InChIInChI=1S/C18H15FN2O2S/c19-15-11-12(5-6-16(15)20-7-9-24-10-8-20)21-17(22)13-3-1-2-4-14(13)18(21)23/h1-6,11H,7-10H2
InChIKeyUSCOLWNVEMQDPP-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.18
Rot. Bonds2

About 2-(3-fluoro-4-thiomorpholin-4-ylphenyl)isoindole-1,3-dione

2-(3-fluoro-4-thiomorpholin-4-ylphenyl)isoindole-1,3-dione (PubChem CID 168516267) has the molecular formula C18H15FN2O2S and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-(3-fluoro-4-thiomorpholin-4-ylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-fluoro-4-thiomorpholin-4-ylphenyl)isoindole-1,3-dione
PubChem CID168516267
Molecular FormulaC18H15FN2O2S
Molecular Weight342.40 g/mol
Exact Mass342.08
IUPAC Name2-(3-fluoro-4-thiomorpholin-4-ylphenyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(N2CCSCC2)c(F)c1
InChIInChI=1S/C18H15FN2O2S/c19-15-11-12(5-6-16(15)20-7-9-24-10-8-20)21-17(22)13-3-1-2-4-14(13)18(21)23/h1-6,11H,7-10H2
InChIKeyUSCOLWNVEMQDPP-UHFFFAOYSA-N
XLogP3.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 54334011
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 10806051
4-[2-fluoro-4-(triazol-1-yl)phenyl]thiomorpholine;propane
CID 91063132
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516425
2-(1-acetyl-2,3-dihydroindol-6-yl)isoindole-1,3-dione
CID 168516279
2-(5-chloro-2-pyrrolidin-1-ylphenyl)isoindole-1,3-dione
CID 168517760
(1R)-1-(3-fluoro-4-thiomorpholin-4-ylphenyl)ethanamine
CID 28787551
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58372627
2-[4-(4-ethyltriazol-1-yl)-2-fluorophenyl]isoindole-1,3-dione
CID 168518560
2-[2-fluoro-4-(4-methyltriazol-1-yl)phenyl]isoindole-1,3-dione
CID 168518299
5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide
CID 62316839

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-thiomorpholin-4-ylphenyl)isoindole-1,3-dione?
The IUPAC name of 2-(3-fluoro-4-thiomorpholin-4-ylphenyl)isoindole-1,3-dione (CID 168516267) is 2-(3-fluoro-4-thiomorpholin-4-ylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-fluoro-4-thiomorpholin-4-ylphenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-fluoro-4-thiomorpholin-4-ylphenyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc(N2CCSCC2)c(F)c1.
What is the InChIKey of 2-(3-fluoro-4-thiomorpholin-4-ylphenyl)isoindole-1,3-dione?
The InChIKey is USCOLWNVEMQDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2S/c19-15-11-12(5-6-16(15)20-7-9-24-10-8-20)21-17(22)13-3-1-2-4-14(13)18(21)23/h1-6,11H,7-10H2.
What are the key properties of 2-(3-fluoro-4-thiomorpholin-4-ylphenyl)isoindole-1,3-dione?
2-(3-fluoro-4-thiomorpholin-4-ylphenyl)isoindole-1,3-dione has a molecular weight of 342.40 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-thiomorpholin-4-ylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 168516267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).