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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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).