2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(4-methylphenyl)sulfonylpent-4-enenitrile

C21H33NO3SSi — CID 135019013

IUPAC2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(4-methylphenyl)sulfonylpent-4-enenitrile
SMILESC=CCC(C#N)(CCCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H33NO3SSi/c1-8-14-21(17-22,15-9-16-25-27(6,7)20(3,4)5)26(23,24)19-12-10-18(2)11-13-19/h8,10-13H,1,9,14-16H2,2-7H3
InChIKeyVQRFVJMWHZEQGL-UHFFFAOYSA-N
MW407.65 g/mol
LogP5.41
Rot. Bonds9

About 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(4-methylphenyl)sulfonylpent-4-enenitrile

2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(4-methylphenyl)sulfonylpent-4-enenitrile (PubChem CID 135019013) has the molecular formula C21H33NO3SSi and a molecular weight of 407.65 g/mol. Its IUPAC name is 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(4-methylphenyl)sulfonylpent-4-enenitrile.

Molecular Properties

Compound Name2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(4-methylphenyl)sulfonylpent-4-enenitrile
PubChem CID135019013
Molecular FormulaC21H33NO3SSi
Molecular Weight407.65 g/mol
Exact Mass407.20
IUPAC Name2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(4-methylphenyl)sulfonylpent-4-enenitrile
SMILESC=CCC(C#N)(CCCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H33NO3SSi/c1-8-14-21(17-22,15-9-16-25-27(6,7)20(3,4)5)26(23,24)19-12-10-18(2)11-13-19/h8,10-13H,1,9,14-16H2,2-7H3
InChIKeyVQRFVJMWHZEQGL-UHFFFAOYSA-N
XLogP5.41
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.65
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(4-methylphenyl)sulfonylpent-4-enenitrile?
The IUPAC name of 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(4-methylphenyl)sulfonylpent-4-enenitrile (CID 135019013) is 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(4-methylphenyl)sulfonylpent-4-enenitrile.
What is the SMILES notation for 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(4-methylphenyl)sulfonylpent-4-enenitrile?
The canonical SMILES for 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(4-methylphenyl)sulfonylpent-4-enenitrile is C=CCC(C#N)(CCCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(4-methylphenyl)sulfonylpent-4-enenitrile?
The InChIKey is VQRFVJMWHZEQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3SSi/c1-8-14-21(17-22,15-9-16-25-27(6,7)20(3,4)5)26(23,24)19-12-10-18(2)11-13-19/h8,10-13H,1,9,14-16H2,2-7H3.
What are the key properties of 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(4-methylphenyl)sulfonylpent-4-enenitrile?
2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(4-methylphenyl)sulfonylpent-4-enenitrile has a molecular weight of 407.65 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(4-methylphenyl)sulfonylpent-4-enenitrile is sourced from PubChem (CID 135019013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).