(NE,R)-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide

C19H30F3NO2SSi — CID 135077319

IUPAC(NE,R)-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C(/CO[Si](C)(C)C(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H30F3NO2SSi/c1-17(2,3)26(24)23-16(13-25-27(7,8)18(4,5)6)14-10-9-11-15(12-14)19(20,21)22/h9-12H,13H2,1-8H3/b23-16-/t26-/m1/s1
InChIKeyQBQQWWFXCPVMSM-HZHYMEEXSA-N
MW421.60 g/mol
LogP5.98
Rot. Bonds5

About (NE,R)-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 135077319) has the molecular formula C19H30F3NO2SSi and a molecular weight of 421.60 g/mol. Its IUPAC name is (NE,R)-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID135077319
Molecular FormulaC19H30F3NO2SSi
Molecular Weight421.60 g/mol
Exact Mass421.17
IUPAC Name(NE,R)-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C(/CO[Si](C)(C)C(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H30F3NO2SSi/c1-17(2,3)26(24)23-16(13-25-27(7,8)18(4,5)6)14-10-9-11-15(12-14)19(20,21)22/h9-12H,13H2,1-8H3/b23-16-/t26-/m1/s1
InChIKeyQBQQWWFXCPVMSM-HZHYMEEXSA-N
XLogP5.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.60
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide (CID 135077319) is (NE,R)-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)/N=C(/CO[Si](C)(C)C(C)(C)C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (NE,R)-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is QBQQWWFXCPVMSM-HZHYMEEXSA-N. The full InChI is InChI=1S/C19H30F3NO2SSi/c1-17(2,3)26(24)23-16(13-25-27(7,8)18(4,5)6)14-10-9-11-15(12-14)19(20,21)22/h9-12H,13H2,1-8H3/b23-16-/t26-/m1/s1.
What are the key properties of (NE,R)-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 421.60 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 135077319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).