[(Z,1S,2R)-1-cyclohexyl-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-phenylbut-3-enoxy]-triethylsilane

C30H45NO2SSi — CID 138970060

IUPAC[(Z,1S,2R)-1-cyclohexyl-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-phenylbut-3-enoxy]-triethylsilane
SMILESCC[Si](CC)(CC)O[C@@H](C1CCCCC1)[C@@H](/C(C)=C\[S@@](=O)(=NC)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H45NO2SSi/c1-6-35(7-2,8-3)33-30(27-20-14-10-15-21-27)29(26-18-12-9-13-19-26)25(4)24-34(32,31-5)28-22-16-11-17-23-28/h9,11-13,16-19,22-24,27,29-30H,6-8,10,14-15,20-21H2,1-5H3/b25-24-/t29-,30-,34-/m0/s1
InChIKeyXDZPMFWSVBRYCM-SMUAOITRSA-N
MW511.85 g/mol
LogP8.80
Rot. Bonds11

About [(Z,1S,2R)-1-cyclohexyl-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-phenylbut-3-enoxy]-triethylsilane

[(Z,1S,2R)-1-cyclohexyl-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-phenylbut-3-enoxy]-triethylsilane (PubChem CID 138970060) has the molecular formula C30H45NO2SSi and a molecular weight of 511.85 g/mol. Its IUPAC name is [(Z,1S,2R)-1-cyclohexyl-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-phenylbut-3-enoxy]-triethylsilane.

Molecular Properties

Compound Name[(Z,1S,2R)-1-cyclohexyl-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-phenylbut-3-enoxy]-triethylsilane
PubChem CID138970060
Molecular FormulaC30H45NO2SSi
Molecular Weight511.85 g/mol
Exact Mass511.29
IUPAC Name[(Z,1S,2R)-1-cyclohexyl-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-phenylbut-3-enoxy]-triethylsilane
SMILESCC[Si](CC)(CC)O[C@@H](C1CCCCC1)[C@@H](/C(C)=C\[S@@](=O)(=NC)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H45NO2SSi/c1-6-35(7-2,8-3)33-30(27-20-14-10-15-21-27)29(26-18-12-9-13-19-26)25(4)24-34(32,31-5)28-22-16-11-17-23-28/h9,11-13,16-19,22-24,27,29-30H,6-8,10,14-15,20-21H2,1-5H3/b25-24-/t29-,30-,34-/m0/s1
InChIKeyXDZPMFWSVBRYCM-SMUAOITRSA-N
XLogP8.80
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.85
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(e)-1-[(r)-2-[(s)-2-methyl-1-(triethylsilyloxy)propyl]cyclohexylidene]-1-[(r)-N-methyl-S-phenyl-sulfonimidoyl]hex-5-en-2-one
CID 175668186
2,2-Bis(phenylsulfanyl)ethyl-dimethyl-(1-phenylhex-5-en-3-yloxy)silane
CID 10719457
(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-ol
CID 25048478
triethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1-phenyl-2-propan-2-ylbut-3-enoxy]silane
CID 134932200
triethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1,2-diphenylbut-3-enoxy]silane
CID 138970059
(Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-en-2-ol
CID 138970926
[(Z,1R,2R)-1-(4-bromophenyl)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylbut-3-enoxy]-triethylsilane
CID 138970928
triethyl-[(Z,2S,3R)-5-(N-methyl-S-phenylsulfonimidoyl)-3-propan-2-ylpent-4-en-2-yl]oxysilane
CID 138970930
trimethyl-[(2R)-2-phenyl-3-phenylsulfanylpropoxy]silane
CID 155930100
[(E,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl]oxy-triethylsilane
CID 11812735
[(E)-4-(benzenesulfonyl)-1-phenylbut-3-enoxy]-tert-butyl-dimethylsilane
CID 15534325
triethyl-[(1S)-2-methyl-1-[(1R,2E)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cyclohexyl]propoxy]silane
CID 24999387

Frequently Asked Questions

What is the IUPAC name of [(Z,1S,2R)-1-cyclohexyl-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-phenylbut-3-enoxy]-triethylsilane?
The IUPAC name of [(Z,1S,2R)-1-cyclohexyl-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-phenylbut-3-enoxy]-triethylsilane (CID 138970060) is [(Z,1S,2R)-1-cyclohexyl-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-phenylbut-3-enoxy]-triethylsilane.
What is the SMILES notation for [(Z,1S,2R)-1-cyclohexyl-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-phenylbut-3-enoxy]-triethylsilane?
The canonical SMILES for [(Z,1S,2R)-1-cyclohexyl-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-phenylbut-3-enoxy]-triethylsilane is CC[Si](CC)(CC)O[C@@H](C1CCCCC1)[C@@H](/C(C)=C\[S@@](=O)(=NC)c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z,1S,2R)-1-cyclohexyl-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-phenylbut-3-enoxy]-triethylsilane?
The InChIKey is XDZPMFWSVBRYCM-SMUAOITRSA-N. The full InChI is InChI=1S/C30H45NO2SSi/c1-6-35(7-2,8-3)33-30(27-20-14-10-15-21-27)29(26-18-12-9-13-19-26)25(4)24-34(32,31-5)28-22-16-11-17-23-28/h9,11-13,16-19,22-24,27,29-30H,6-8,10,14-15,20-21H2,1-5H3/b25-24-/t29-,30-,34-/m0/s1.
What are the key properties of [(Z,1S,2R)-1-cyclohexyl-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-phenylbut-3-enoxy]-triethylsilane?
[(Z,1S,2R)-1-cyclohexyl-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-phenylbut-3-enoxy]-triethylsilane has a molecular weight of 511.85 g/mol, XLogP of 8.80, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,1S,2R)-1-cyclohexyl-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-phenylbut-3-enoxy]-triethylsilane is sourced from PubChem (CID 138970060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).