(NE)-N-[(2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-methylpropane-2-sulfinamide

C20H41NO2SSi — CID 177452473

IUPAC(NE)-N-[(2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-methylpropane-2-sulfinamide
SMILESCCCC[C@H]1/C(=N/S(=O)C(C)(C)C)CCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H41NO2SSi/c1-10-11-13-16-17(21-24(22)19(2,3)4)14-12-15-18(16)23-25(8,9)20(5,6)7/h16,18H,10-15H2,1-9H3/b21-17+/t16-,18-,24?/m0/s1
InChIKeyNQCHQPOMLZVQCJ-RHVUZZAUSA-N
MW387.71 g/mol
LogP6.27
Rot. Bonds6

About (NE)-N-[(2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-methylpropane-2-sulfinamide

(NE)-N-[(2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-methylpropane-2-sulfinamide (PubChem CID 177452473) has the molecular formula C20H41NO2SSi and a molecular weight of 387.71 g/mol. Its IUPAC name is (NE)-N-[(2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE)-N-[(2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-methylpropane-2-sulfinamide
PubChem CID177452473
Molecular FormulaC20H41NO2SSi
Molecular Weight387.71 g/mol
Exact Mass387.26
IUPAC Name(NE)-N-[(2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-methylpropane-2-sulfinamide
SMILESCCCC[C@H]1/C(=N/S(=O)C(C)(C)C)CCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H41NO2SSi/c1-10-11-13-16-17(21-24(22)19(2,3)4)14-12-15-18(16)23-25(8,9)20(5,6)7/h16,18H,10-15H2,1-9H3/b21-17+/t16-,18-,24?/m0/s1
InChIKeyNQCHQPOMLZVQCJ-RHVUZZAUSA-N
XLogP6.27
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.71
LogP ≤ 56.27
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)-N-[(2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE)-N-[(2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-methylpropane-2-sulfinamide (CID 177452473) is (NE)-N-[(2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE)-N-[(2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE)-N-[(2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-methylpropane-2-sulfinamide is CCCC[C@H]1/C(=N/S(=O)C(C)(C)C)CCC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (NE)-N-[(2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is NQCHQPOMLZVQCJ-RHVUZZAUSA-N. The full InChI is InChI=1S/C20H41NO2SSi/c1-10-11-13-16-17(21-24(22)19(2,3)4)14-12-15-18(16)23-25(8,9)20(5,6)7/h16,18H,10-15H2,1-9H3/b21-17+/t16-,18-,24?/m0/s1.
What are the key properties of (NE)-N-[(2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-methylpropane-2-sulfinamide?
(NE)-N-[(2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 387.71 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 177452473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).