tert-butyl-[(E)-4-deuterio-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-diphenylsilane

C34H38O3S2Si — CID 11124779

IUPACtert-butyl-[(E)-4-deuterio-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-diphenylsilane
SMILES[2H]/C(=C(/CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)c1ccc(C)cc1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C34H38O3S2Si/c1-27-16-20-29(21-17-27)38(35)26-31(39(36)30-22-18-28(2)19-23-30)24-25-37-40(34(3,4)5,32-12-8-6-9-13-32)33-14-10-7-11-15-33/h6-23,26H,24-25H2,1-5H3/b31-26+/i26D
InChIKeyBKBFOUYLWRAUJC-ZUZNWTQRSA-N
MW587.90 g/mol
LogP7.03
Rot. Bonds10

About tert-butyl-[(E)-4-deuterio-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-diphenylsilane

tert-butyl-[(E)-4-deuterio-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-diphenylsilane (PubChem CID 11124779) has the molecular formula C34H38O3S2Si and a molecular weight of 587.90 g/mol. Its IUPAC name is tert-butyl-[(E)-4-deuterio-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(E)-4-deuterio-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-diphenylsilane
PubChem CID11124779
Molecular FormulaC34H38O3S2Si
Molecular Weight587.90 g/mol
Exact Mass587.21
IUPAC Nametert-butyl-[(E)-4-deuterio-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-diphenylsilane
SMILES[2H]/C(=C(/CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)c1ccc(C)cc1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C34H38O3S2Si/c1-27-16-20-29(21-17-27)38(35)26-31(39(36)30-22-18-28(2)19-23-30)24-25-37-40(34(3,4)5,32-12-8-6-9-13-32)33-14-10-7-11-15-33/h6-23,26H,24-25H2,1-5H3/b31-26+/i26D
InChIKeyBKBFOUYLWRAUJC-ZUZNWTQRSA-N
XLogP7.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.90
LogP ≤ 57.03
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

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
tert-butyl-[(1S)-1-[(2S,3R)-3-[(S)-(4-methylphenyl)sulfinyl]oxiran-2-yl]ethoxy]-diphenylsilane
CID 10983467
(3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one
CID 14188350
tert-butyl-dimethyl-[(2R)-2-methyl-3,3-bis[(S)-(4-methylphenyl)sulfinyl]propoxy]silane
CID 24881765
1,1-Bis(benzenesulfonyl)octa-6,7-dien-4-yloxy-tert-butyl-diphenylsilane
CID 101929825
Tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane
CID 134878629
(3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol
CID 134887408
tert-butyl-dimethyl-[(E)-4-[(R)-(4-methylphenyl)sulfinyl]but-3-enoxy]silane
CID 134933295
tert-butyl-[5-[(S)-(4-methylphenyl)sulfinyl]pent-4-yn-2-yloxy]-diphenylsilane
CID 134941139
(2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol
CID 134941140
tert-butyl-[1-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yloxy]-diphenylsilane
CID 134941152
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E)-4-deuterio-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(E)-4-deuterio-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-diphenylsilane (CID 11124779) is tert-butyl-[(E)-4-deuterio-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(E)-4-deuterio-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(E)-4-deuterio-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-diphenylsilane is [2H]/C(=C(/CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)c1ccc(C)cc1)S(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl-[(E)-4-deuterio-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-diphenylsilane?
The InChIKey is BKBFOUYLWRAUJC-ZUZNWTQRSA-N. The full InChI is InChI=1S/C34H38O3S2Si/c1-27-16-20-29(21-17-27)38(35)26-31(39(36)30-22-18-28(2)19-23-30)24-25-37-40(34(3,4)5,32-12-8-6-9-13-32)33-14-10-7-11-15-33/h6-23,26H,24-25H2,1-5H3/b31-26+/i26D.
What are the key properties of tert-butyl-[(E)-4-deuterio-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-diphenylsilane?
tert-butyl-[(E)-4-deuterio-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-diphenylsilane has a molecular weight of 587.90 g/mol, XLogP of 7.03, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-4-deuterio-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-diphenylsilane is sourced from PubChem (CID 11124779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).