(E,3S)-2-(4-methylphenyl)sulfinyl-1-triphenylsilyloct-1-en-3-ol

C33H36O2SSi — CID 23245908

IUPAC(E,3S)-2-(4-methylphenyl)sulfinyl-1-triphenylsilyloct-1-en-3-ol
SMILESCCCCC[C@H](O)/C(=C\[Si](c1ccccc1)(c1ccccc1)c1ccccc1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C33H36O2SSi/c1-3-4-8-21-32(34)33(36(35)28-24-22-27(2)23-25-28)26-37(29-15-9-5-10-16-29,30-17-11-6-12-18-30)31-19-13-7-14-20-31/h5-7,9-20,22-26,32,34H,3-4,8,21H2,1-2H3/b33-26+/t32-,36?/m0/s1
InChIKeyMTMYWRIOQUPDCX-BXMUEYKZSA-N
MW524.80 g/mol
LogP5.64
Rot. Bonds11

About (E,3S)-2-(4-methylphenyl)sulfinyl-1-triphenylsilyloct-1-en-3-ol

(E,3S)-2-(4-methylphenyl)sulfinyl-1-triphenylsilyloct-1-en-3-ol (PubChem CID 23245908) has the molecular formula C33H36O2SSi and a molecular weight of 524.80 g/mol. Its IUPAC name is (E,3S)-2-(4-methylphenyl)sulfinyl-1-triphenylsilyloct-1-en-3-ol.

Molecular Properties

Compound Name(E,3S)-2-(4-methylphenyl)sulfinyl-1-triphenylsilyloct-1-en-3-ol
PubChem CID23245908
Molecular FormulaC33H36O2SSi
Molecular Weight524.80 g/mol
Exact Mass524.22
IUPAC Name(E,3S)-2-(4-methylphenyl)sulfinyl-1-triphenylsilyloct-1-en-3-ol
SMILESCCCCC[C@H](O)/C(=C\[Si](c1ccccc1)(c1ccccc1)c1ccccc1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C33H36O2SSi/c1-3-4-8-21-32(34)33(36(35)28-24-22-27(2)23-25-28)26-37(29-15-9-5-10-16-29,30-17-11-6-12-18-30)31-19-13-7-14-20-31/h5-7,9-20,22-26,32,34H,3-4,8,21H2,1-2H3/b33-26+/t32-,36?/m0/s1
InChIKeyMTMYWRIOQUPDCX-BXMUEYKZSA-N
XLogP5.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.80
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[3-(Benzenesulfonyl)prop-1-en-2-ylsulfonyl]-4-methylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol
CID 163673095
3-(Benzenesulfonyl)prop-1-en-2-ylbenzene;1-[dimethyl(phenyl)silyl]ethanol;1,1,1-trifluoro-4-phenylpent-4-en-2-ol
CID 163722301
(1R)-2-[N-[tert-butyl(diphenyl)silyl]-S-phenylsulfonimidoyl]-1-phenylethanol
CID 25038743
(1S)-2-[N-[tert-butyl(diphenyl)silyl]-S-phenylsulfonimidoyl]-1-phenylethanol
CID 25038744
Tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane
CID 134878629
(E,1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenyl-3-trimethylsilylprop-2-en-1-ol
CID 134880456
(3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol
CID 134887408
(E,1R)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenyl-3-trimethylsilylprop-2-en-1-ol
CID 134931125
(2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol
CID 134941140
(2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol
CID 139091735
(E,3S)-4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-1-trimethylsilylpent-1-en-3-ol
CID 11001416
(E,3R)-4-methyl-2-[(S)-(4-methylphenyl)sulfinyl]-1-trimethylsilylpent-1-en-3-ol
CID 11045137

Frequently Asked Questions

What is the IUPAC name of (E,3S)-2-(4-methylphenyl)sulfinyl-1-triphenylsilyloct-1-en-3-ol?
The IUPAC name of (E,3S)-2-(4-methylphenyl)sulfinyl-1-triphenylsilyloct-1-en-3-ol (CID 23245908) is (E,3S)-2-(4-methylphenyl)sulfinyl-1-triphenylsilyloct-1-en-3-ol.
What is the SMILES notation for (E,3S)-2-(4-methylphenyl)sulfinyl-1-triphenylsilyloct-1-en-3-ol?
The canonical SMILES for (E,3S)-2-(4-methylphenyl)sulfinyl-1-triphenylsilyloct-1-en-3-ol is CCCCC[C@H](O)/C(=C\[Si](c1ccccc1)(c1ccccc1)c1ccccc1)S(=O)c1ccc(C)cc1.
What is the InChIKey of (E,3S)-2-(4-methylphenyl)sulfinyl-1-triphenylsilyloct-1-en-3-ol?
The InChIKey is MTMYWRIOQUPDCX-BXMUEYKZSA-N. The full InChI is InChI=1S/C33H36O2SSi/c1-3-4-8-21-32(34)33(36(35)28-24-22-27(2)23-25-28)26-37(29-15-9-5-10-16-29,30-17-11-6-12-18-30)31-19-13-7-14-20-31/h5-7,9-20,22-26,32,34H,3-4,8,21H2,1-2H3/b33-26+/t32-,36?/m0/s1.
What are the key properties of (E,3S)-2-(4-methylphenyl)sulfinyl-1-triphenylsilyloct-1-en-3-ol?
(E,3S)-2-(4-methylphenyl)sulfinyl-1-triphenylsilyloct-1-en-3-ol has a molecular weight of 524.80 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-2-(4-methylphenyl)sulfinyl-1-triphenylsilyloct-1-en-3-ol is sourced from PubChem (CID 23245908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).