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

C25H41NO3SSi — CID 10528090

IUPAC3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]cyclohex-2-en-1-one
SMILESCc1ccc(S(=O)(CC2=CC(=O)CCC2)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(C)C)cc1
InChIInChI=1S/C25H41NO3SSi/c1-19(2)24(17-29-31(7,8)25(4,5)6)26-30(28,23-14-12-20(3)13-15-23)18-21-10-9-11-22(27)16-21/h12-16,19,24H,9-11,17-18H2,1-8H3/t24-,30?/m0/s1
InChIKeyLASHJAUKPDMDON-YJJLJQPASA-N
MW463.76 g/mol
LogP6.55
Rot. Bonds8

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

3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]cyclohex-2-en-1-one (PubChem CID 10528090) has the molecular formula C25H41NO3SSi and a molecular weight of 463.76 g/mol. Its IUPAC name is 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-(4-methylphenyl)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-methylphenyl)sulfonimidoyl]methyl]cyclohex-2-en-1-one
PubChem CID10528090
Molecular FormulaC25H41NO3SSi
Molecular Weight463.76 g/mol
Exact Mass463.26
IUPAC Name3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]cyclohex-2-en-1-one
SMILESCc1ccc(S(=O)(CC2=CC(=O)CCC2)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(C)C)cc1
InChIInChI=1S/C25H41NO3SSi/c1-19(2)24(17-29-31(7,8)25(4,5)6)26-30(28,23-14-12-20(3)13-15-23)18-21-10-9-11-22(27)16-21/h12-16,19,24H,9-11,17-18H2,1-8H3/t24-,30?/m0/s1
InChIKeyLASHJAUKPDMDON-YJJLJQPASA-N
XLogP6.55
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.76
LogP ≤ 56.55
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-[(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
tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-oxo-[4-(trifluoromethyl)phenyl]-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane
CID 25034909
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
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
tert-butyl-dimethyl-[(2R)-3-methyl-2-[[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]butoxy]silane
CID 15265738
Tert-butyl-dimethyl-[3-methyl-2-[[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]butoxy]silane
CID 9885673
tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane
CID 10552622
tert-butyl-[(2R)-2-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane
CID 10601119
tert-butyl-[(2R)-2-[[cyclohexen-1-ylmethyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane
CID 10874044
[(2S)-2-[[[(E)-but-2-enyl]-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]-3-methylbutoxy]-trimethylsilane
CID 10904670

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-(4-methylphenyl)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-methylphenyl)sulfonimidoyl]methyl]cyclohex-2-en-1-one (CID 10528090) is 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-(4-methylphenyl)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-methylphenyl)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-methylphenyl)sulfonimidoyl]methyl]cyclohex-2-en-1-one is Cc1ccc(S(=O)(CC2=CC(=O)CCC2)=N[C@@H](CO[Si](C)(C)C(C)(C)C)C(C)C)cc1.
What is the InChIKey of 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]cyclohex-2-en-1-one?
The InChIKey is LASHJAUKPDMDON-YJJLJQPASA-N. The full InChI is InChI=1S/C25H41NO3SSi/c1-19(2)24(17-29-31(7,8)25(4,5)6)26-30(28,23-14-12-20(3)13-15-23)18-21-10-9-11-22(27)16-21/h12-16,19,24H,9-11,17-18H2,1-8H3/t24-,30?/m0/s1.
What are the key properties of 3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]cyclohex-2-en-1-one?
3-[[N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]cyclohex-2-en-1-one has a molecular weight of 463.76 g/mol, XLogP of 6.55, 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-methylphenyl)sulfonimidoyl]methyl]cyclohex-2-en-1-one is sourced from PubChem (CID 10528090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).