2-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]isoindole-1,3-dione

C16H11F2NO3S — CID 10337018

IUPAC2-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1cc(F)c(O)c(F)c1
InChIInChI=1S/C16H11F2NO3S/c17-12-7-9(8-13(18)14(12)20)23-6-5-19-15(21)10-3-1-2-4-11(10)16(19)22/h1-4,7-8,20H,5-6H2
InChIKeyJYLYFQPUQMQBOO-UHFFFAOYSA-N
MW335.33 g/mol
LogP3.06
Rot. Bonds4

About 2-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]isoindole-1,3-dione

2-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]isoindole-1,3-dione (PubChem CID 10337018) has the molecular formula C16H11F2NO3S and a molecular weight of 335.33 g/mol. Its IUPAC name is 2-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]isoindole-1,3-dione
PubChem CID10337018
Molecular FormulaC16H11F2NO3S
Molecular Weight335.33 g/mol
Exact Mass335.04
IUPAC Name2-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1cc(F)c(O)c(F)c1
InChIInChI=1S/C16H11F2NO3S/c17-12-7-9(8-13(18)14(12)20)23-6-5-19-15(21)10-3-1-2-4-11(10)16(19)22/h1-4,7-8,20H,5-6H2
InChIKeyJYLYFQPUQMQBOO-UHFFFAOYSA-N
XLogP3.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]isoindole-1,3-dione (CID 10337018) is 2-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCSc1cc(F)c(O)c(F)c1.
What is the InChIKey of 2-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]isoindole-1,3-dione?
The InChIKey is JYLYFQPUQMQBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO3S/c17-12-7-9(8-13(18)14(12)20)23-6-5-19-15(21)10-3-1-2-4-11(10)16(19)22/h1-4,7-8,20H,5-6H2.
What are the key properties of 2-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]isoindole-1,3-dione?
2-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]isoindole-1,3-dione has a molecular weight of 335.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]isoindole-1,3-dione is sourced from PubChem (CID 10337018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).