2-(2-ethylsulfanylethyl)-5-[(4-fluorophenyl)methoxy]isoindole-1,3-dione

C19H18FNO3S — CID 10172382

IUPAC2-(2-ethylsulfanylethyl)-5-[(4-fluorophenyl)methoxy]isoindole-1,3-dione
SMILESCCSCCN1C(=O)c2ccc(OCc3ccc(F)cc3)cc2C1=O
InChIInChI=1S/C19H18FNO3S/c1-2-25-10-9-21-18(22)16-8-7-15(11-17(16)19(21)23)24-12-13-3-5-14(20)6-4-13/h3-8,11H,2,9-10,12H2,1H3
InChIKeyIZDKTFHJLUWMEM-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.75
Rot. Bonds7

About 2-(2-ethylsulfanylethyl)-5-[(4-fluorophenyl)methoxy]isoindole-1,3-dione

2-(2-ethylsulfanylethyl)-5-[(4-fluorophenyl)methoxy]isoindole-1,3-dione (PubChem CID 10172382) has the molecular formula C19H18FNO3S and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-(2-ethylsulfanylethyl)-5-[(4-fluorophenyl)methoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-ethylsulfanylethyl)-5-[(4-fluorophenyl)methoxy]isoindole-1,3-dione
PubChem CID10172382
Molecular FormulaC19H18FNO3S
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC Name2-(2-ethylsulfanylethyl)-5-[(4-fluorophenyl)methoxy]isoindole-1,3-dione
SMILESCCSCCN1C(=O)c2ccc(OCc3ccc(F)cc3)cc2C1=O
InChIInChI=1S/C19H18FNO3S/c1-2-25-10-9-21-18(22)16-8-7-15(11-17(16)19(21)23)24-12-13-3-5-14(20)6-4-13/h3-8,11H,2,9-10,12H2,1H3
InChIKeyIZDKTFHJLUWMEM-UHFFFAOYSA-N
XLogP3.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylethyl)-5-[(4-fluorophenyl)methoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2-ethylsulfanylethyl)-5-[(4-fluorophenyl)methoxy]isoindole-1,3-dione (CID 10172382) is 2-(2-ethylsulfanylethyl)-5-[(4-fluorophenyl)methoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2-ethylsulfanylethyl)-5-[(4-fluorophenyl)methoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2-ethylsulfanylethyl)-5-[(4-fluorophenyl)methoxy]isoindole-1,3-dione is CCSCCN1C(=O)c2ccc(OCc3ccc(F)cc3)cc2C1=O.
What is the InChIKey of 2-(2-ethylsulfanylethyl)-5-[(4-fluorophenyl)methoxy]isoindole-1,3-dione?
The InChIKey is IZDKTFHJLUWMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3S/c1-2-25-10-9-21-18(22)16-8-7-15(11-17(16)19(21)23)24-12-13-3-5-14(20)6-4-13/h3-8,11H,2,9-10,12H2,1H3.
What are the key properties of 2-(2-ethylsulfanylethyl)-5-[(4-fluorophenyl)methoxy]isoindole-1,3-dione?
2-(2-ethylsulfanylethyl)-5-[(4-fluorophenyl)methoxy]isoindole-1,3-dione has a molecular weight of 359.42 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylethyl)-5-[(4-fluorophenyl)methoxy]isoindole-1,3-dione is sourced from PubChem (CID 10172382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).