tert-butyl-[(E)-4-iodo-4-[(S)-(4-methylphenyl)sulfinyl]but-3-enoxy]-dimethylsilane

C17H27IO2SSi — CID 25139104

IUPACtert-butyl-[(E)-4-iodo-4-[(S)-(4-methylphenyl)sulfinyl]but-3-enoxy]-dimethylsilane
SMILESCc1ccc([S@](=O)/C(I)=C\CCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C17H27IO2SSi/c1-14-9-11-15(12-10-14)21(19)16(18)8-7-13-20-22(5,6)17(2,3)4/h8-12H,7,13H2,1-6H3/b16-8-/t21-/m0/s1
InChIKeyRGXGFTAFSDDQRW-NSUHCSJYSA-N
MW450.46 g/mol
LogP5.79
Rot. Bonds6

About tert-butyl-[(E)-4-iodo-4-[(S)-(4-methylphenyl)sulfinyl]but-3-enoxy]-dimethylsilane

tert-butyl-[(E)-4-iodo-4-[(S)-(4-methylphenyl)sulfinyl]but-3-enoxy]-dimethylsilane (PubChem CID 25139104) has the molecular formula C17H27IO2SSi and a molecular weight of 450.46 g/mol. Its IUPAC name is tert-butyl-[(E)-4-iodo-4-[(S)-(4-methylphenyl)sulfinyl]but-3-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E)-4-iodo-4-[(S)-(4-methylphenyl)sulfinyl]but-3-enoxy]-dimethylsilane
PubChem CID25139104
Molecular FormulaC17H27IO2SSi
Molecular Weight450.46 g/mol
Exact Mass450.05
IUPAC Nametert-butyl-[(E)-4-iodo-4-[(S)-(4-methylphenyl)sulfinyl]but-3-enoxy]-dimethylsilane
SMILESCc1ccc([S@](=O)/C(I)=C\CCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C17H27IO2SSi/c1-14-9-11-15(12-10-14)21(19)16(18)8-7-13-20-22(5,6)17(2,3)4/h8-12H,7,13H2,1-6H3/b16-8-/t21-/m0/s1
InChIKeyRGXGFTAFSDDQRW-NSUHCSJYSA-N
XLogP5.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 55.79
H-Bond Donors ≤ 50
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-dimethyl-[(E)-4-[(S)-(4-methylphenyl)sulfinyl]-4-tributylstannylbut-3-enoxy]silane
CID 25139411
[(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-dimethylsilane
CID 12066078
tert-butyl-dimethyl-[(3Z)-3-[(4-methylphenyl)sulfinylmethylidene]pentoxy]silane
CID 101158709
tert-butyl-dimethyl-[(Z)-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enoxy]silane
CID 24881766
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate
CID 11379901
tert-butyl-[(E)-4-fluoropent-3-enoxy]-dimethylsilane
CID 59072765
(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(4-methylphenyl)sulfinylhex-3-en-2-ol
CID 134930775
tert-butyl-dimethyl-[(4-methylphenyl)methoxy]silane
CID 21304531
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinylhex-5-en-3-one
CID 102330504
1-[(S)-[(Z)-1-fluoropent-1-enyl]sulfinyl]-4-methylbenzene
CID 10561226
1-[(S)-[(E)-1-fluoropent-1-enyl]sulfinyl]-4-methylbenzene
CID 10585341
[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
CID 169435361

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E)-4-iodo-4-[(S)-(4-methylphenyl)sulfinyl]but-3-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(E)-4-iodo-4-[(S)-(4-methylphenyl)sulfinyl]but-3-enoxy]-dimethylsilane (CID 25139104) is tert-butyl-[(E)-4-iodo-4-[(S)-(4-methylphenyl)sulfinyl]but-3-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E)-4-iodo-4-[(S)-(4-methylphenyl)sulfinyl]but-3-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(E)-4-iodo-4-[(S)-(4-methylphenyl)sulfinyl]but-3-enoxy]-dimethylsilane is Cc1ccc([S@](=O)/C(I)=C\CCO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[(E)-4-iodo-4-[(S)-(4-methylphenyl)sulfinyl]but-3-enoxy]-dimethylsilane?
The InChIKey is RGXGFTAFSDDQRW-NSUHCSJYSA-N. The full InChI is InChI=1S/C17H27IO2SSi/c1-14-9-11-15(12-10-14)21(19)16(18)8-7-13-20-22(5,6)17(2,3)4/h8-12H,7,13H2,1-6H3/b16-8-/t21-/m0/s1.
What are the key properties of tert-butyl-[(E)-4-iodo-4-[(S)-(4-methylphenyl)sulfinyl]but-3-enoxy]-dimethylsilane?
tert-butyl-[(E)-4-iodo-4-[(S)-(4-methylphenyl)sulfinyl]but-3-enoxy]-dimethylsilane has a molecular weight of 450.46 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-4-iodo-4-[(S)-(4-methylphenyl)sulfinyl]but-3-enoxy]-dimethylsilane is sourced from PubChem (CID 25139104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).