5-[(4-methoxyphenyl)methylsulfanyl]isoindole-1,3-dione

C16H13NO3S — CID 71458533

IUPAC5-[(4-methoxyphenyl)methylsulfanyl]isoindole-1,3-dione
SMILESCOc1ccc(CSc2ccc3c(c2)C(=O)NC3=O)cc1
InChIInChI=1S/C16H13NO3S/c1-20-11-4-2-10(3-5-11)9-21-12-6-7-13-14(8-12)16(19)17-15(13)18/h2-8H,9H2,1H3,(H,17,18,19)
InChIKeyYSGUUOXLOOVUTJ-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.87
Rot. Bonds4

About 5-[(4-methoxyphenyl)methylsulfanyl]isoindole-1,3-dione

5-[(4-methoxyphenyl)methylsulfanyl]isoindole-1,3-dione (PubChem CID 71458533) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methylsulfanyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methylsulfanyl]isoindole-1,3-dione
PubChem CID71458533
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name5-[(4-methoxyphenyl)methylsulfanyl]isoindole-1,3-dione
SMILESCOc1ccc(CSc2ccc3c(c2)C(=O)NC3=O)cc1
InChIInChI=1S/C16H13NO3S/c1-20-11-4-2-10(3-5-11)9-21-12-6-7-13-14(8-12)16(19)17-15(13)18/h2-8H,9H2,1H3,(H,17,18,19)
InChIKeyYSGUUOXLOOVUTJ-UHFFFAOYSA-N
XLogP2.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.87
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 5-[(4-methoxyphenyl)methylsulfanyl]isoindole-1,3-dione?
The IUPAC name of 5-[(4-methoxyphenyl)methylsulfanyl]isoindole-1,3-dione (CID 71458533) is 5-[(4-methoxyphenyl)methylsulfanyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[(4-methoxyphenyl)methylsulfanyl]isoindole-1,3-dione?
The canonical SMILES for 5-[(4-methoxyphenyl)methylsulfanyl]isoindole-1,3-dione is COc1ccc(CSc2ccc3c(c2)C(=O)NC3=O)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methylsulfanyl]isoindole-1,3-dione?
The InChIKey is YSGUUOXLOOVUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-20-11-4-2-10(3-5-11)9-21-12-6-7-13-14(8-12)16(19)17-15(13)18/h2-8H,9H2,1H3,(H,17,18,19).
What are the key properties of 5-[(4-methoxyphenyl)methylsulfanyl]isoindole-1,3-dione?
5-[(4-methoxyphenyl)methylsulfanyl]isoindole-1,3-dione has a molecular weight of 299.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methylsulfanyl]isoindole-1,3-dione is sourced from PubChem (CID 71458533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).