2-phenacylsulfanylisoindole-1,3-dione

C16H11NO3S — CID 10935370

IUPAC2-phenacylsulfanylisoindole-1,3-dione
SMILESO=C(CSN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C16H11NO3S/c18-14(11-6-2-1-3-7-11)10-21-17-15(19)12-8-4-5-9-13(12)16(17)20/h1-9H,10H2
InChIKeyHRWVLTRIXHFHST-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.81
Rot. Bonds4

About 2-phenacylsulfanylisoindole-1,3-dione

2-phenacylsulfanylisoindole-1,3-dione (PubChem CID 10935370) has the molecular formula C16H11NO3S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-phenacylsulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name2-phenacylsulfanylisoindole-1,3-dione
PubChem CID10935370
Molecular FormulaC16H11NO3S
Molecular Weight297.33 g/mol
Exact Mass297.05
IUPAC Name2-phenacylsulfanylisoindole-1,3-dione
SMILESO=C(CSN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C16H11NO3S/c18-14(11-6-2-1-3-7-11)10-21-17-15(19)12-8-4-5-9-13(12)16(17)20/h1-9H,10H2
InChIKeyHRWVLTRIXHFHST-UHFFFAOYSA-N
XLogP2.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide
CID 555050
(1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate
CID 176730322
2-ethylsulfanyl-1-phenylethanone
CID 2776060
2-(5-oxo-5-phenylpentoxy)isoindole-1,3-dione
CID 76853033
2-(1,3-dioxoisoindol-2-yl)sulfanylethyl 2-chloroacetate
CID 88805721
CID 134846948
CID 134846948
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300
2-bromo-1-phenylethanone;hydrochloride
CID 172844250
2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylisoindole-1,3-dione
CID 11119379
2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 11987559

Frequently Asked Questions

What is the IUPAC name of 2-phenacylsulfanylisoindole-1,3-dione?
The IUPAC name of 2-phenacylsulfanylisoindole-1,3-dione (CID 10935370) is 2-phenacylsulfanylisoindole-1,3-dione.
What is the SMILES notation for 2-phenacylsulfanylisoindole-1,3-dione?
The canonical SMILES for 2-phenacylsulfanylisoindole-1,3-dione is O=C(CSN1C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of 2-phenacylsulfanylisoindole-1,3-dione?
The InChIKey is HRWVLTRIXHFHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3S/c18-14(11-6-2-1-3-7-11)10-21-17-15(19)12-8-4-5-9-13(12)16(17)20/h1-9H,10H2.
What are the key properties of 2-phenacylsulfanylisoindole-1,3-dione?
2-phenacylsulfanylisoindole-1,3-dione has a molecular weight of 297.33 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenacylsulfanylisoindole-1,3-dione is sourced from PubChem (CID 10935370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).