2-[2-(2,5-difluorophenyl)sulfanylethyl]isoindole-1,3-dione

C16H11F2NO2S — CID 8869917

IUPAC2-[2-(2,5-difluorophenyl)sulfanylethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1cc(F)ccc1F
InChIInChI=1S/C16H11F2NO2S/c17-10-5-6-13(18)14(9-10)22-8-7-19-15(20)11-3-1-2-4-12(11)16(19)21/h1-6,9H,7-8H2
InChIKeyWHFQIDXWZXNKFZ-UHFFFAOYSA-N
MW319.33 g/mol
LogP3.35
Rot. Bonds4

About 2-[2-(2,5-difluorophenyl)sulfanylethyl]isoindole-1,3-dione

2-[2-(2,5-difluorophenyl)sulfanylethyl]isoindole-1,3-dione (PubChem CID 8869917) has the molecular formula C16H11F2NO2S and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-[2-(2,5-difluorophenyl)sulfanylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,5-difluorophenyl)sulfanylethyl]isoindole-1,3-dione
PubChem CID8869917
Molecular FormulaC16H11F2NO2S
Molecular Weight319.33 g/mol
Exact Mass319.05
IUPAC Name2-[2-(2,5-difluorophenyl)sulfanylethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1cc(F)ccc1F
InChIInChI=1S/C16H11F2NO2S/c17-10-5-6-13(18)14(9-10)22-8-7-19-15(20)11-3-1-2-4-12(11)16(19)21/h1-6,9H,7-8H2
InChIKeyWHFQIDXWZXNKFZ-UHFFFAOYSA-N
XLogP3.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4636889
2-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 7633238
[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]azanium
CID 8687913
2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione
CID 13459000
N-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]phenyl]-4-fluorobenzamide
CID 22777349
2-[4-(2,4-difluoroanilino)butyl]isoindole-1,3-dione
CID 3920815
2-[2-(2,4-difluorophenyl)-2-hydroxyethyl]isoindole-1,3-dione
CID 110885169
2-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 3284307
2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione
CID 8551981
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4813620
2-[4-[(2,4-difluorophenyl)methylamino]butyl]isoindole-1,3-dione
CID 118733336

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-difluorophenyl)sulfanylethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2,5-difluorophenyl)sulfanylethyl]isoindole-1,3-dione (CID 8869917) is 2-[2-(2,5-difluorophenyl)sulfanylethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2,5-difluorophenyl)sulfanylethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2,5-difluorophenyl)sulfanylethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCSc1cc(F)ccc1F.
What is the InChIKey of 2-[2-(2,5-difluorophenyl)sulfanylethyl]isoindole-1,3-dione?
The InChIKey is WHFQIDXWZXNKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO2S/c17-10-5-6-13(18)14(9-10)22-8-7-19-15(20)11-3-1-2-4-12(11)16(19)21/h1-6,9H,7-8H2.
What are the key properties of 2-[2-(2,5-difluorophenyl)sulfanylethyl]isoindole-1,3-dione?
2-[2-(2,5-difluorophenyl)sulfanylethyl]isoindole-1,3-dione has a molecular weight of 319.33 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-difluorophenyl)sulfanylethyl]isoindole-1,3-dione is sourced from PubChem (CID 8869917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).