2-[[4-(difluoromethylsulfanyl)phenyl]methyl]isoindole-1,3-dione

C16H11F2NO2S — CID 52801221

IUPAC2-[[4-(difluoromethylsulfanyl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H11F2NO2S/c17-16(18)22-11-7-5-10(6-8-11)9-19-14(20)12-3-1-2-4-13(12)15(19)21/h1-8,16H,9H2
InChIKeyQAMBJBTUSQHFEY-UHFFFAOYSA-N
MW319.33 g/mol
LogP3.80
Rot. Bonds4

About 2-[[4-(difluoromethylsulfanyl)phenyl]methyl]isoindole-1,3-dione

2-[[4-(difluoromethylsulfanyl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 52801221) has the molecular formula C16H11F2NO2S and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-[[4-(difluoromethylsulfanyl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(difluoromethylsulfanyl)phenyl]methyl]isoindole-1,3-dione
PubChem CID52801221
Molecular FormulaC16H11F2NO2S
Molecular Weight319.33 g/mol
Exact Mass319.05
IUPAC Name2-[[4-(difluoromethylsulfanyl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H11F2NO2S/c17-16(18)22-11-7-5-10(6-8-11)9-19-14(20)12-3-1-2-4-13(12)15(19)21/h1-8,16H,9H2
InChIKeyQAMBJBTUSQHFEY-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
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-[[4-(difluoromethylsulfanyl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(difluoromethylsulfanyl)phenyl]methyl]isoindole-1,3-dione (CID 52801221) is 2-[[4-(difluoromethylsulfanyl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(difluoromethylsulfanyl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(difluoromethylsulfanyl)phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(SC(F)F)cc1.
What is the InChIKey of 2-[[4-(difluoromethylsulfanyl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is QAMBJBTUSQHFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO2S/c17-16(18)22-11-7-5-10(6-8-11)9-19-14(20)12-3-1-2-4-13(12)15(19)21/h1-8,16H,9H2.
What are the key properties of 2-[[4-(difluoromethylsulfanyl)phenyl]methyl]isoindole-1,3-dione?
2-[[4-(difluoromethylsulfanyl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 319.33 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethylsulfanyl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 52801221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).