(1E)-1-(N-methyl-S-phenylsulfonimidoyl)-1-[(2R)-2-[(1S)-2-methyl-1-triethylsilyloxypropyl]cyclohexylidene]hex-5-en-2-one

C29H47NO3SSi — CID 175668186

IUPAC(1E)-1-(N-methyl-S-phenylsulfonimidoyl)-1-[(2R)-2-[(1S)-2-methyl-1-triethylsilyloxypropyl]cyclohexylidene]hex-5-en-2-one
SMILESC=CCCC(=O)/C(=C1/CCCC[C@H]1[C@@H](O[Si](CC)(CC)CC)C(C)C)[S@@](=O)(=NC)c1ccccc1
InChIInChI=1S/C29H47NO3SSi/c1-8-12-22-27(31)29(34(32,30-7)24-18-14-13-15-19-24)26-21-17-16-20-25(26)28(23(5)6)33-35(9-2,10-3)11-4/h8,13-15,18-19,23,25,28H,1,9-12,16-17,20-22H2,2-7H3/b29-26+/t25-,28+,34-/m1/s1
InChIKeyAFYPTLCHMROBBP-SMJVSLJTSA-N
MW517.85 g/mol
LogP8.17
Rot. Bonds13

About (1E)-1-(N-methyl-S-phenylsulfonimidoyl)-1-[(2R)-2-[(1S)-2-methyl-1-triethylsilyloxypropyl]cyclohexylidene]hex-5-en-2-one

(1E)-1-(N-methyl-S-phenylsulfonimidoyl)-1-[(2R)-2-[(1S)-2-methyl-1-triethylsilyloxypropyl]cyclohexylidene]hex-5-en-2-one (PubChem CID 175668186) has the molecular formula C29H47NO3SSi and a molecular weight of 517.85 g/mol. Its IUPAC name is (1E)-1-(N-methyl-S-phenylsulfonimidoyl)-1-[(2R)-2-[(1S)-2-methyl-1-triethylsilyloxypropyl]cyclohexylidene]hex-5-en-2-one.

Molecular Properties

Compound Name(1E)-1-(N-methyl-S-phenylsulfonimidoyl)-1-[(2R)-2-[(1S)-2-methyl-1-triethylsilyloxypropyl]cyclohexylidene]hex-5-en-2-one
PubChem CID175668186
Molecular FormulaC29H47NO3SSi
Molecular Weight517.85 g/mol
Exact Mass517.30
IUPAC Name(1E)-1-(N-methyl-S-phenylsulfonimidoyl)-1-[(2R)-2-[(1S)-2-methyl-1-triethylsilyloxypropyl]cyclohexylidene]hex-5-en-2-one
SMILESC=CCCC(=O)/C(=C1/CCCC[C@H]1[C@@H](O[Si](CC)(CC)CC)C(C)C)[S@@](=O)(=NC)c1ccccc1
InChIInChI=1S/C29H47NO3SSi/c1-8-12-22-27(31)29(34(32,30-7)24-18-14-13-15-19-24)26-21-17-16-20-25(26)28(23(5)6)33-35(9-2,10-3)11-4/h8,13-15,18-19,23,25,28H,1,9-12,16-17,20-22H2,2-7H3/b29-26+/t25-,28+,34-/m1/s1
InChIKeyAFYPTLCHMROBBP-SMJVSLJTSA-N
XLogP8.17
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.85
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1E)-1-(N-methyl-S-phenylsulfonimidoyl)-1-[(2R)-2-[(1S)-2-methyl-1-triethylsilyloxypropyl]cyclohexylidene]hex-5-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9r,10s,e)-9-isopropyl-11-methyl-7-[(r)-N-methyl-S-phenyl-sulfonimidoyl]-10-(triethylsilyloxy)dodeca-1,7-dien-6-one
CID 175668185
(e)-1-[(r)-2-[(s)-2-methyl-1-(triethylsilyloxy)propyl]cyclohexylidene}-1-[(r)-N-methyl-S-phenyl-sulfonimidoyl]hept-6-en-2-one
CID 175668187
[(Z,1S,2R)-1-cyclohexyl-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-phenylbut-3-enoxy]-triethylsilane
CID 138970060
(8r,9s,e)-8-isopropyl-10-methyl-6-[(r)-N-methyl-S-phenyl-sulfonimidoyl]-9-(triethylsilyloxy)-undeca-1,6-dien-5-one
CID 175668184
[(E,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl]oxy-triethylsilane
CID 11812735
triethyl-[(1S)-2-methyl-1-[(1R,2E)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cyclohexyl]propoxy]silane
CID 24999387
(6E,8R,9S)-10-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-8-propan-2-yl-9-triethylsilyloxyundeca-1,6-dien-5-one
CID 102519827
triethyl-[(Z,3S,4S)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl]oxysilane
CID 10718677
triethyl-[(1S)-2-methyl-1-[(1R,2Z)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cyclopentyl]propoxy]silane
CID 10873521
[(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl]oxy-triethylsilane
CID 11059773
triethyl-[(1S)-2-methyl-1-[(1R,2Z)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cyclohexyl]propoxy]silane
CID 24999386
(1E)-1-(N-methyl-S-phenylsulfonimidoyl)-1-[(2R)-2-[(1S)-2-methyl-1-triethylsilyloxypropyl]cyclohexylidene]hept-6-en-2-one
CID 24999998

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(N-methyl-S-phenylsulfonimidoyl)-1-[(2R)-2-[(1S)-2-methyl-1-triethylsilyloxypropyl]cyclohexylidene]hex-5-en-2-one?
The IUPAC name of (1E)-1-(N-methyl-S-phenylsulfonimidoyl)-1-[(2R)-2-[(1S)-2-methyl-1-triethylsilyloxypropyl]cyclohexylidene]hex-5-en-2-one (CID 175668186) is (1E)-1-(N-methyl-S-phenylsulfonimidoyl)-1-[(2R)-2-[(1S)-2-methyl-1-triethylsilyloxypropyl]cyclohexylidene]hex-5-en-2-one.
What is the SMILES notation for (1E)-1-(N-methyl-S-phenylsulfonimidoyl)-1-[(2R)-2-[(1S)-2-methyl-1-triethylsilyloxypropyl]cyclohexylidene]hex-5-en-2-one?
The canonical SMILES for (1E)-1-(N-methyl-S-phenylsulfonimidoyl)-1-[(2R)-2-[(1S)-2-methyl-1-triethylsilyloxypropyl]cyclohexylidene]hex-5-en-2-one is C=CCCC(=O)/C(=C1/CCCC[C@H]1[C@@H](O[Si](CC)(CC)CC)C(C)C)[S@@](=O)(=NC)c1ccccc1.
What is the InChIKey of (1E)-1-(N-methyl-S-phenylsulfonimidoyl)-1-[(2R)-2-[(1S)-2-methyl-1-triethylsilyloxypropyl]cyclohexylidene]hex-5-en-2-one?
The InChIKey is AFYPTLCHMROBBP-SMJVSLJTSA-N. The full InChI is InChI=1S/C29H47NO3SSi/c1-8-12-22-27(31)29(34(32,30-7)24-18-14-13-15-19-24)26-21-17-16-20-25(26)28(23(5)6)33-35(9-2,10-3)11-4/h8,13-15,18-19,23,25,28H,1,9-12,16-17,20-22H2,2-7H3/b29-26+/t25-,28+,34-/m1/s1.
What are the key properties of (1E)-1-(N-methyl-S-phenylsulfonimidoyl)-1-[(2R)-2-[(1S)-2-methyl-1-triethylsilyloxypropyl]cyclohexylidene]hex-5-en-2-one?
(1E)-1-(N-methyl-S-phenylsulfonimidoyl)-1-[(2R)-2-[(1S)-2-methyl-1-triethylsilyloxypropyl]cyclohexylidene]hex-5-en-2-one has a molecular weight of 517.85 g/mol, XLogP of 8.17, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(N-methyl-S-phenylsulfonimidoyl)-1-[(2R)-2-[(1S)-2-methyl-1-triethylsilyloxypropyl]cyclohexylidene]hex-5-en-2-one is sourced from PubChem (CID 175668186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).