3,3-bis(3-triethoxysilylpropyl)pentanebis(thioic S-acid)

C23H48O8S2Si2 — CID 162187678

IUPAC3,3-bis(3-triethoxysilylpropyl)pentanebis(thioic S-acid)
SMILESCCO[Si](CCCC(CCC[Si](OCC)(OCC)OCC)(CC(=O)S)CC(=O)S)(OCC)OCC
InChIInChI=1S/C23H48O8S2Si2/c1-7-26-34(27-8-2,28-9-3)17-13-15-23(19-21(24)32,20-22(25)33)16-14-18-35(29-10-4,30-11-5)31-12-6/h7-20H2,1-6H3,(H,24,32)(H,25,33)
InChIKeyYLYDFEGPXMZQGS-UHFFFAOYSA-N
MW572.94 g/mol
LogP5.32
Rot. Bonds24

About 3,3-bis(3-triethoxysilylpropyl)pentanebis(thioic S-acid)

3,3-bis(3-triethoxysilylpropyl)pentanebis(thioic S-acid) (PubChem CID 162187678) has the molecular formula C23H48O8S2Si2 and a molecular weight of 572.94 g/mol. Its IUPAC name is 3,3-bis(3-triethoxysilylpropyl)pentanebis(thioic S-acid).

Molecular Properties

Compound Name3,3-bis(3-triethoxysilylpropyl)pentanebis(thioic S-acid)
PubChem CID162187678
Molecular FormulaC23H48O8S2Si2
Molecular Weight572.94 g/mol
Exact Mass572.23
IUPAC Name3,3-bis(3-triethoxysilylpropyl)pentanebis(thioic S-acid)
SMILESCCO[Si](CCCC(CCC[Si](OCC)(OCC)OCC)(CC(=O)S)CC(=O)S)(OCC)OCC
InChIInChI=1S/C23H48O8S2Si2/c1-7-26-34(27-8-2,28-9-3)17-13-15-23(19-21(24)32,20-22(25)33)16-14-18-35(29-10-4,30-11-5)31-12-6/h7-20H2,1-6H3,(H,24,32)(H,25,33)
InChIKeyYLYDFEGPXMZQGS-UHFFFAOYSA-N
XLogP5.32
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.94
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

8-triethoxysilyloctanethioic S-acid
CID 87672935
1,9-bis(triethoxysilyl)nonan-5-one
CID 158928265
triethoxy(4,4,4-trifluorobutyl)silane
CID 22459507
(2-methyl-5-triethoxysilylpentan-2-yl)urea
CID 87282445
[4,4-bis(dimethoxyphosphoryl)-7-triethoxysilylheptyl]-triethoxysilane
CID 89468719
triethylsilyl 2,2-dimethyl-5-triethoxysilylpentanoate
CID 86039074
triethoxy(10-triethoxysilyldecyl)silane
CID 14439044
1,9-bis(triethoxysilyl)-4,6-bis(3-triethoxysilylpropyl)nonane-4,6-diamine
CID 140847718
2,2-dioctyldecoxy-diethoxy-octylsilane
CID 154020253
30-triethoxysilyltriacontanoic acid
CID 87687022
11-triethoxysilylundecanoic acid
CID 22725829
18-triethoxysilyloctadecanoic acid
CID 87685990

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(3-triethoxysilylpropyl)pentanebis(thioic S-acid)?
The IUPAC name of 3,3-bis(3-triethoxysilylpropyl)pentanebis(thioic S-acid) (CID 162187678) is 3,3-bis(3-triethoxysilylpropyl)pentanebis(thioic S-acid).
What is the SMILES notation for 3,3-bis(3-triethoxysilylpropyl)pentanebis(thioic S-acid)?
The canonical SMILES for 3,3-bis(3-triethoxysilylpropyl)pentanebis(thioic S-acid) is CCO[Si](CCCC(CCC[Si](OCC)(OCC)OCC)(CC(=O)S)CC(=O)S)(OCC)OCC.
What is the InChIKey of 3,3-bis(3-triethoxysilylpropyl)pentanebis(thioic S-acid)?
The InChIKey is YLYDFEGPXMZQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O8S2Si2/c1-7-26-34(27-8-2,28-9-3)17-13-15-23(19-21(24)32,20-22(25)33)16-14-18-35(29-10-4,30-11-5)31-12-6/h7-20H2,1-6H3,(H,24,32)(H,25,33).
What are the key properties of 3,3-bis(3-triethoxysilylpropyl)pentanebis(thioic S-acid)?
3,3-bis(3-triethoxysilylpropyl)pentanebis(thioic S-acid) has a molecular weight of 572.94 g/mol, XLogP of 5.32, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(3-triethoxysilylpropyl)pentanebis(thioic S-acid) is sourced from PubChem (CID 162187678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).