tert-butyl-dimethyl-[(E)-4-[(S)-(4-methylphenyl)sulfinyl]-4-tributylstannylbut-3-enoxy]silane

C29H54O2SSiSn — CID 25139411

IUPACtert-butyl-dimethyl-[(E)-4-[(S)-(4-methylphenyl)sulfinyl]-4-tributylstannylbut-3-enoxy]silane
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C/CCO[Si](C)(C)C(C)(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C17H27O2SSi.3C4H9.Sn/c1-15-9-11-16(12-10-15)20(18)14-8-7-13-19-21(5,6)17(2,3)4;3*1-3-4-2;/h8-12H,7,13H2,1-6H3;3*1,3-4H2,2H3;/t20-;;;;/m1..../s1
InChIKeyBJNZCHOOWAXCKK-YFDXKITBSA-N
MW613.61 g/mol
LogP9.79
Rot. Bonds16

About tert-butyl-dimethyl-[(E)-4-[(S)-(4-methylphenyl)sulfinyl]-4-tributylstannylbut-3-enoxy]silane

tert-butyl-dimethyl-[(E)-4-[(S)-(4-methylphenyl)sulfinyl]-4-tributylstannylbut-3-enoxy]silane (PubChem CID 25139411) has the molecular formula C29H54O2SSiSn and a molecular weight of 613.61 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(E)-4-[(S)-(4-methylphenyl)sulfinyl]-4-tributylstannylbut-3-enoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(E)-4-[(S)-(4-methylphenyl)sulfinyl]-4-tributylstannylbut-3-enoxy]silane
PubChem CID25139411
Molecular FormulaC29H54O2SSiSn
Molecular Weight613.61 g/mol
Exact Mass614.26
IUPAC Nametert-butyl-dimethyl-[(E)-4-[(S)-(4-methylphenyl)sulfinyl]-4-tributylstannylbut-3-enoxy]silane
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C/CCO[Si](C)(C)C(C)(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C17H27O2SSi.3C4H9.Sn/c1-15-9-11-16(12-10-15)20(18)14-8-7-13-19-21(5,6)17(2,3)4;3*1-3-4-2;/h8-12H,7,13H2,1-6H3;3*1,3-4H2,2H3;/t20-;;;;/m1..../s1
InChIKeyBJNZCHOOWAXCKK-YFDXKITBSA-N
XLogP9.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.61
LogP ≤ 59.79
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'}

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Related Compounds

tributyl-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enyl]stannane
CID 10577652
tert-butyl-[(E)-4-iodo-4-[(S)-(4-methylphenyl)sulfinyl]but-3-enoxy]-dimethylsilane
CID 25139104
[(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
[(Z)-1-(4-methylphenyl)sulfinylhept-1-enyl]-triphenylstannane
CID 177405788
tert-butyl-dimethyl-[(Z)-5-phenyl-4-tributylstannylpent-4-enoxy]silane
CID 177480372
1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene
CID 177431427
tert-butyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-3-tributylstannylpent-2-enoate
CID 136590573
1-[(S)-[(Z)-1-fluoropent-1-enyl]sulfinyl]-4-methylbenzene
CID 10561226
1-[(S)-[(E)-1-fluoropent-1-enyl]sulfinyl]-4-methylbenzene
CID 10585341
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate
CID 11379901

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(E)-4-[(S)-(4-methylphenyl)sulfinyl]-4-tributylstannylbut-3-enoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[(E)-4-[(S)-(4-methylphenyl)sulfinyl]-4-tributylstannylbut-3-enoxy]silane (CID 25139411) is tert-butyl-dimethyl-[(E)-4-[(S)-(4-methylphenyl)sulfinyl]-4-tributylstannylbut-3-enoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[(E)-4-[(S)-(4-methylphenyl)sulfinyl]-4-tributylstannylbut-3-enoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[(E)-4-[(S)-(4-methylphenyl)sulfinyl]-4-tributylstannylbut-3-enoxy]silane is CCCC[Sn](CCCC)(CCCC)/C(=C/CCO[Si](C)(C)C(C)(C)C)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl-dimethyl-[(E)-4-[(S)-(4-methylphenyl)sulfinyl]-4-tributylstannylbut-3-enoxy]silane?
The InChIKey is BJNZCHOOWAXCKK-YFDXKITBSA-N. The full InChI is InChI=1S/C17H27O2SSi.3C4H9.Sn/c1-15-9-11-16(12-10-15)20(18)14-8-7-13-19-21(5,6)17(2,3)4;3*1-3-4-2;/h8-12H,7,13H2,1-6H3;3*1,3-4H2,2H3;/t20-;;;;/m1..../s1.
What are the key properties of tert-butyl-dimethyl-[(E)-4-[(S)-(4-methylphenyl)sulfinyl]-4-tributylstannylbut-3-enoxy]silane?
tert-butyl-dimethyl-[(E)-4-[(S)-(4-methylphenyl)sulfinyl]-4-tributylstannylbut-3-enoxy]silane has a molecular weight of 613.61 g/mol, XLogP of 9.79, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(E)-4-[(S)-(4-methylphenyl)sulfinyl]-4-tributylstannylbut-3-enoxy]silane is sourced from PubChem (CID 25139411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).