tert-butyl-[5-[(S)-(4-methylphenyl)sulfinyl]pent-4-yn-2-yloxy]-diphenylsilane

C28H32O2SSi — CID 134941139

IUPACtert-butyl-[5-[(S)-(4-methylphenyl)sulfinyl]pent-4-yn-2-yloxy]-diphenylsilane
SMILESCc1ccc([S@](=O)C#CCC(C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C28H32O2SSi/c1-23-18-20-25(21-19-23)31(29)22-12-13-24(2)30-32(28(3,4)5,26-14-8-6-9-15-26)27-16-10-7-11-17-27/h6-11,14-21,24H,13H2,1-5H3/t24?,31-/m1/s1
InChIKeyIGWZGQIVHIFSTC-BMXGUMNWSA-N
MW460.72 g/mol
LogP5.42
Rot. Bonds6

About tert-butyl-[5-[(S)-(4-methylphenyl)sulfinyl]pent-4-yn-2-yloxy]-diphenylsilane

tert-butyl-[5-[(S)-(4-methylphenyl)sulfinyl]pent-4-yn-2-yloxy]-diphenylsilane (PubChem CID 134941139) has the molecular formula C28H32O2SSi and a molecular weight of 460.72 g/mol. Its IUPAC name is tert-butyl-[5-[(S)-(4-methylphenyl)sulfinyl]pent-4-yn-2-yloxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[5-[(S)-(4-methylphenyl)sulfinyl]pent-4-yn-2-yloxy]-diphenylsilane
PubChem CID134941139
Molecular FormulaC28H32O2SSi
Molecular Weight460.72 g/mol
Exact Mass460.19
IUPAC Nametert-butyl-[5-[(S)-(4-methylphenyl)sulfinyl]pent-4-yn-2-yloxy]-diphenylsilane
SMILESCc1ccc([S@](=O)C#CCC(C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C28H32O2SSi/c1-23-18-20-25(21-19-23)31(29)22-12-13-24(2)30-32(28(3,4)5,26-14-8-6-9-15-26)27-16-10-7-11-17-27/h6-11,14-21,24H,13H2,1-5H3/t24?,31-/m1/s1
InChIKeyIGWZGQIVHIFSTC-BMXGUMNWSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.72
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-dimethyl-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]oxysilane
CID 10380832
tert-butyl-[(1S)-1-[(2S,3R)-3-[(S)-(4-methylphenyl)sulfinyl]oxiran-2-yl]ethoxy]-diphenylsilane
CID 10983467
tert-butyl-dimethyl-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxysilane
CID 12061432
5-[Tert-butyl(diphenyl)silyl]oxypent-2-ynyl 4-methylbenzenesulfonate
CID 14463511
tert-butyl-dimethyl-[(2R)-2-methyl-3,3-bis[(S)-(4-methylphenyl)sulfinyl]propoxy]silane
CID 24881765
3-((Tert-butyldiphenylsilyl)oxy)propyl-1,1,2,2,3,3-d6 4-methylbenzene-sulfonate
CID 77134921
(2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol
CID 134941140
tert-butyl-[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethyl-9-(4-methylphenyl)sulfonylicosa-2,6,10,14,18-pentaenoxy]-diphenylsilane
CID 138983507
tert-butyl-dimethyl-[(2S)-2-methyl-3,3-bis[(S)-(4-methylphenyl)sulfinyl]propoxy]silane
CID 139253746
3,3-bis[(S)-(4-methylphenyl)sulfinyl]prop-2-enoxy-tert-butyl-dimethylsilane
CID 139253748
Tert-butyl-dimethyl-[3-(4-methylphenyl)sulfonylprop-2-ynoxy]silane
CID 11727090
Tert-butyl-[[2-methyl-3-(4-methylphenyl)sulfinyloxiran-2-yl]methoxy]-diphenylsilane
CID 101406917

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-[(S)-(4-methylphenyl)sulfinyl]pent-4-yn-2-yloxy]-diphenylsilane?
The IUPAC name of tert-butyl-[5-[(S)-(4-methylphenyl)sulfinyl]pent-4-yn-2-yloxy]-diphenylsilane (CID 134941139) is tert-butyl-[5-[(S)-(4-methylphenyl)sulfinyl]pent-4-yn-2-yloxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[5-[(S)-(4-methylphenyl)sulfinyl]pent-4-yn-2-yloxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[5-[(S)-(4-methylphenyl)sulfinyl]pent-4-yn-2-yloxy]-diphenylsilane is Cc1ccc([S@](=O)C#CCC(C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[5-[(S)-(4-methylphenyl)sulfinyl]pent-4-yn-2-yloxy]-diphenylsilane?
The InChIKey is IGWZGQIVHIFSTC-BMXGUMNWSA-N. The full InChI is InChI=1S/C28H32O2SSi/c1-23-18-20-25(21-19-23)31(29)22-12-13-24(2)30-32(28(3,4)5,26-14-8-6-9-15-26)27-16-10-7-11-17-27/h6-11,14-21,24H,13H2,1-5H3/t24?,31-/m1/s1.
What are the key properties of tert-butyl-[5-[(S)-(4-methylphenyl)sulfinyl]pent-4-yn-2-yloxy]-diphenylsilane?
tert-butyl-[5-[(S)-(4-methylphenyl)sulfinyl]pent-4-yn-2-yloxy]-diphenylsilane has a molecular weight of 460.72 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-[(S)-(4-methylphenyl)sulfinyl]pent-4-yn-2-yloxy]-diphenylsilane is sourced from PubChem (CID 134941139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).