3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl 2-ethoxycarbothioylsulfanylpropanoate

C18H42O6S2Si4 — CID 20760681

IUPAC3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl 2-ethoxycarbothioylsulfanylpropanoate
SMILESCCOC(=S)SC(C)C(=O)OCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)O[Si](C)(C)C
InChIInChI=1S/C18H42O6S2Si4/c1-12-20-18(25)26-16(2)17(19)21-14-13-15-30(11,23-28(6,7)8)24-29(9,10)22-27(3,4)5/h16H,12-15H2,1-11H3
InChIKeyDYLZYQDKJJRHBL-UHFFFAOYSA-N
MW531.01 g/mol
LogP5.86
Rot. Bonds13

About 3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl 2-ethoxycarbothioylsulfanylpropanoate

3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl 2-ethoxycarbothioylsulfanylpropanoate (PubChem CID 20760681) has the molecular formula C18H42O6S2Si4 and a molecular weight of 531.01 g/mol. Its IUPAC name is 3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl 2-ethoxycarbothioylsulfanylpropanoate.

Molecular Properties

Compound Name3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl 2-ethoxycarbothioylsulfanylpropanoate
PubChem CID20760681
Molecular FormulaC18H42O6S2Si4
Molecular Weight531.01 g/mol
Exact Mass530.15
IUPAC Name3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl 2-ethoxycarbothioylsulfanylpropanoate
SMILESCCOC(=S)SC(C)C(=O)OCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)O[Si](C)(C)C
InChIInChI=1S/C18H42O6S2Si4/c1-12-20-18(25)26-16(2)17(19)21-14-13-15-30(11,23-28(6,7)8)24-29(9,10)22-27(3,4)5/h16H,12-15H2,1-11H3
InChIKeyDYLZYQDKJJRHBL-UHFFFAOYSA-N
XLogP5.86
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.01
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl 2-ethoxycarbothioylsulfanylpropanoate?
The IUPAC name of 3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl 2-ethoxycarbothioylsulfanylpropanoate (CID 20760681) is 3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl 2-ethoxycarbothioylsulfanylpropanoate.
What is the SMILES notation for 3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl 2-ethoxycarbothioylsulfanylpropanoate?
The canonical SMILES for 3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl 2-ethoxycarbothioylsulfanylpropanoate is CCOC(=S)SC(C)C(=O)OCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)O[Si](C)(C)C.
What is the InChIKey of 3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl 2-ethoxycarbothioylsulfanylpropanoate?
The InChIKey is DYLZYQDKJJRHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H42O6S2Si4/c1-12-20-18(25)26-16(2)17(19)21-14-13-15-30(11,23-28(6,7)8)24-29(9,10)22-27(3,4)5/h16H,12-15H2,1-11H3.
What are the key properties of 3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl 2-ethoxycarbothioylsulfanylpropanoate?
3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl 2-ethoxycarbothioylsulfanylpropanoate has a molecular weight of 531.01 g/mol, XLogP of 5.86, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl 2-ethoxycarbothioylsulfanylpropanoate is sourced from PubChem (CID 20760681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).