3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one

C25H38F3NO3SSi — CID 25042971

IUPAC3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one
SMILESCC(C)[C@H](CO[Si](C)(C)C(C)(C)C)N=[S@@](=O)(CC1=CC(=O)CCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H38F3NO3SSi/c1-18(2)23(16-32-34(6,7)24(3,4)5)29-33(31,17-19-9-8-10-21(30)15-19)22-13-11-20(12-14-22)25(26,27)28/h11-15,18,23H,8-10,16-17H2,1-7H3/t23-,33+/m0/s1
InChIKeyHWAPICXOYBBCLG-FLASPHMUSA-N
MW517.73 g/mol
LogP7.26
Rot. Bonds8

About 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one

3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one (PubChem CID 25042971) has the molecular formula C25H38F3NO3SSi and a molecular weight of 517.73 g/mol. Its IUPAC name is 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one
PubChem CID25042971
Molecular FormulaC25H38F3NO3SSi
Molecular Weight517.73 g/mol
Exact Mass517.23
IUPAC Name3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one
SMILESCC(C)[C@H](CO[Si](C)(C)C(C)(C)C)N=[S@@](=O)(CC1=CC(=O)CCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H38F3NO3SSi/c1-18(2)23(16-32-34(6,7)24(3,4)5)29-33(31,17-19-9-8-10-21(30)15-19)22-13-11-20(12-14-22)25(26,27)28/h11-15,18,23H,8-10,16-17H2,1-7H3/t23-,33+/m0/s1
InChIKeyHWAPICXOYBBCLG-FLASPHMUSA-N
XLogP7.26
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.73
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-dimethyl-[(2R)-3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-lambda6-sulfanylidene]amino]butoxy]silane
CID 10502420
tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-oxo-[4-(trifluoromethyl)phenyl]-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane
CID 10506421
3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one
CID 10529902
1-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclopentan-1-ol
CID 10720406
tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-oxo-[4-(trifluoromethyl)phenyl]-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane
CID 25034909
tert-butyl-dimethyl-[(2R)-3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-lambda6-sulfanylidene]amino]butoxy]silane
CID 25037317
tert-butyl-dimethyl-[(2R)-3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-lambda6-sulfanylidene]amino]butoxy]silane
CID 25041994
3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one
CID 25044781
tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-oxo-[4-(trifluoromethyl)phenyl]-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane
CID 25046590
1-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclopentan-1-ol
CID 25047337
3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]cyclohex-2-en-1-one
CID 10528090
tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane
CID 10552622

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one?
The IUPAC name of 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one (CID 25042971) is 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one is CC(C)[C@H](CO[Si](C)(C)C(C)(C)C)N=[S@@](=O)(CC1=CC(=O)CCC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one?
The InChIKey is HWAPICXOYBBCLG-FLASPHMUSA-N. The full InChI is InChI=1S/C25H38F3NO3SSi/c1-18(2)23(16-32-34(6,7)24(3,4)5)29-33(31,17-19-9-8-10-21(30)15-19)22-13-11-20(12-14-22)25(26,27)28/h11-15,18,23H,8-10,16-17H2,1-7H3/t23-,33+/m0/s1.
What are the key properties of 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one?
3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one has a molecular weight of 517.73 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-[4-(trifluoromethyl)phenyl]sulfonimidoyl]methyl]cyclohex-2-en-1-one is sourced from PubChem (CID 25042971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).