2-(2-phenylsulfanylethyl)isoindole-1,3-dione

C16H13NO2S — CID 934453

IUPAC2-(2-phenylsulfanylethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1ccccc1
InChIInChI=1S/C16H13NO2S/c18-15-13-8-4-5-9-14(13)16(19)17(15)10-11-20-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyNXWKUYHUNKLFAC-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.07
Rot. Bonds4

About 2-(2-phenylsulfanylethyl)isoindole-1,3-dione

2-(2-phenylsulfanylethyl)isoindole-1,3-dione (PubChem CID 934453) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-(2-phenylsulfanylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-phenylsulfanylethyl)isoindole-1,3-dione
PubChem CID934453
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name2-(2-phenylsulfanylethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1ccccc1
InChIInChI=1S/C16H13NO2S/c18-15-13-8-4-5-9-14(13)16(19)17(15)10-11-20-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyNXWKUYHUNKLFAC-UHFFFAOYSA-N
XLogP3.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.07
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 2-(2-phenylsulfanylethyl)isoindole-1,3-dione?
The IUPAC name of 2-(2-phenylsulfanylethyl)isoindole-1,3-dione (CID 934453) is 2-(2-phenylsulfanylethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-phenylsulfanylethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-phenylsulfanylethyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCSc1ccccc1.
What is the InChIKey of 2-(2-phenylsulfanylethyl)isoindole-1,3-dione?
The InChIKey is NXWKUYHUNKLFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c18-15-13-8-4-5-9-14(13)16(19)17(15)10-11-20-12-6-2-1-3-7-12/h1-9H,10-11H2.
What are the key properties of 2-(2-phenylsulfanylethyl)isoindole-1,3-dione?
2-(2-phenylsulfanylethyl)isoindole-1,3-dione has a molecular weight of 283.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanylethyl)isoindole-1,3-dione is sourced from PubChem (CID 934453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).