2-(3-sulfanyl-3-tritert-butylsilylpropyl)isoindole-1,3-dione

C23H37NO2SSi — CID 102364254

IUPAC2-(3-sulfanyl-3-tritert-butylsilylpropyl)isoindole-1,3-dione
SMILESCC(C)(C)[Si](C(S)CCN1C(=O)c2ccccc2C1=O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H37NO2SSi/c1-21(2,3)28(22(4,5)6,23(7,8)9)18(27)14-15-24-19(25)16-12-10-11-13-17(16)20(24)26/h10-13,18,27H,14-15H2,1-9H3
InChIKeyBMAIHFIBAUUBOF-UHFFFAOYSA-N
MW419.71 g/mol
LogP6.36
Rot. Bonds4

About 2-(3-sulfanyl-3-tritert-butylsilylpropyl)isoindole-1,3-dione

2-(3-sulfanyl-3-tritert-butylsilylpropyl)isoindole-1,3-dione (PubChem CID 102364254) has the molecular formula C23H37NO2SSi and a molecular weight of 419.71 g/mol. Its IUPAC name is 2-(3-sulfanyl-3-tritert-butylsilylpropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-sulfanyl-3-tritert-butylsilylpropyl)isoindole-1,3-dione
PubChem CID102364254
Molecular FormulaC23H37NO2SSi
Molecular Weight419.71 g/mol
Exact Mass419.23
IUPAC Name2-(3-sulfanyl-3-tritert-butylsilylpropyl)isoindole-1,3-dione
SMILESCC(C)(C)[Si](C(S)CCN1C(=O)c2ccccc2C1=O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H37NO2SSi/c1-21(2,3)28(22(4,5)6,23(7,8)9)18(27)14-15-24-19(25)16-12-10-11-13-17(16)20(24)26/h10-13,18,27H,14-15H2,1-9H3
InChIKeyBMAIHFIBAUUBOF-UHFFFAOYSA-N
XLogP6.36
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.71
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(3-sulfanyl-3-tritert-butylsilylpropyl)isoindole-1,3-dione with MolForge

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Related Compounds

2-(7-hydroxy-3,7-dimethyloctyl)isoindole-1,3-dione
CID 132513364
2-[(3R)-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 821234
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[2-[tert-butyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]ethyl]isoindole-1,3-dione
CID 175771620
2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione
CID 13459000
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-[5-[tert-butyl(dimethyl)silyl]oxypentyl]isoindole-1,3-dione
CID 159105396
2-(2,3,3-trimethylbutyl)isoindole-1,3-dione
CID 176792858
4-(1,3-dioxoisoindol-2-yl)butan-2-yl methanesulfonate
CID 138695385
2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione
CID 59923990
2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate
CID 52887662
2-(2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 15205735

Frequently Asked Questions

What is the IUPAC name of 2-(3-sulfanyl-3-tritert-butylsilylpropyl)isoindole-1,3-dione?
The IUPAC name of 2-(3-sulfanyl-3-tritert-butylsilylpropyl)isoindole-1,3-dione (CID 102364254) is 2-(3-sulfanyl-3-tritert-butylsilylpropyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-sulfanyl-3-tritert-butylsilylpropyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-sulfanyl-3-tritert-butylsilylpropyl)isoindole-1,3-dione is CC(C)(C)[Si](C(S)CCN1C(=O)c2ccccc2C1=O)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-(3-sulfanyl-3-tritert-butylsilylpropyl)isoindole-1,3-dione?
The InChIKey is BMAIHFIBAUUBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO2SSi/c1-21(2,3)28(22(4,5)6,23(7,8)9)18(27)14-15-24-19(25)16-12-10-11-13-17(16)20(24)26/h10-13,18,27H,14-15H2,1-9H3.
What are the key properties of 2-(3-sulfanyl-3-tritert-butylsilylpropyl)isoindole-1,3-dione?
2-(3-sulfanyl-3-tritert-butylsilylpropyl)isoindole-1,3-dione has a molecular weight of 419.71 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfanyl-3-tritert-butylsilylpropyl)isoindole-1,3-dione is sourced from PubChem (CID 102364254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).