3-[4-methyl-2-[2-[(4-methyl-2-pentyl-1,3,2-dioxasilolan-2-yl)oxy]propoxy]-1,3,2-dioxasilolan-2-yl]propane-1-thiol

C17H36O6SSi2 — CID 87093097

IUPAC3-[4-methyl-2-[2-[(4-methyl-2-pentyl-1,3,2-dioxasilolan-2-yl)oxy]propoxy]-1,3,2-dioxasilolan-2-yl]propane-1-thiol
SMILESCCCCC[Si]1(OC(C)CO[Si]2(CCCS)OCC(C)O2)OCC(C)O1
InChIInChI=1S/C17H36O6SSi2/c1-5-6-7-10-26(20-14-17(4)23-26)22-16(3)13-19-25(11-8-9-24)18-12-15(2)21-25/h15-17,24H,5-14H2,1-4H3
InChIKeyYCSNZUMIOCQCFD-UHFFFAOYSA-N
MW424.71 g/mol
LogP3.67
Rot. Bonds12

About 3-[4-methyl-2-[2-[(4-methyl-2-pentyl-1,3,2-dioxasilolan-2-yl)oxy]propoxy]-1,3,2-dioxasilolan-2-yl]propane-1-thiol

3-[4-methyl-2-[2-[(4-methyl-2-pentyl-1,3,2-dioxasilolan-2-yl)oxy]propoxy]-1,3,2-dioxasilolan-2-yl]propane-1-thiol (PubChem CID 87093097) has the molecular formula C17H36O6SSi2 and a molecular weight of 424.71 g/mol. Its IUPAC name is 3-[4-methyl-2-[2-[(4-methyl-2-pentyl-1,3,2-dioxasilolan-2-yl)oxy]propoxy]-1,3,2-dioxasilolan-2-yl]propane-1-thiol.

Molecular Properties

Compound Name3-[4-methyl-2-[2-[(4-methyl-2-pentyl-1,3,2-dioxasilolan-2-yl)oxy]propoxy]-1,3,2-dioxasilolan-2-yl]propane-1-thiol
PubChem CID87093097
Molecular FormulaC17H36O6SSi2
Molecular Weight424.71 g/mol
Exact Mass424.18
IUPAC Name3-[4-methyl-2-[2-[(4-methyl-2-pentyl-1,3,2-dioxasilolan-2-yl)oxy]propoxy]-1,3,2-dioxasilolan-2-yl]propane-1-thiol
SMILESCCCCC[Si]1(OC(C)CO[Si]2(CCCS)OCC(C)O2)OCC(C)O1
InChIInChI=1S/C17H36O6SSi2/c1-5-6-7-10-26(20-14-17(4)23-26)22-16(3)13-19-25(11-8-9-24)18-12-15(2)21-25/h15-17,24H,5-14H2,1-4H3
InChIKeyYCSNZUMIOCQCFD-UHFFFAOYSA-N
XLogP3.67
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.71
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

O-[3-[4-methyl-2-[3-[[(2S)-4-methyl-2-(3-sulfanylpropyl)-1,3,2-dioxasilinan-2-yl]oxy]butoxy]-1,3,2-dioxasilinan-2-yl]propyl] undecanethioate
CID 91573003
4-[(3-hydroxy-2-methylpropoxy)-[2-methyl-3-[(5-methyl-2-octyl-1,3,2-dioxasilinan-2-yl)oxy]propoxy]-(4-sulfanylbutyl)silyl]-2-methylbutan-1-ol
CID 87092972
4-[[4-[(2-dodecyl-4,4,6-trimethyl-1,3,2-dioxasilinan-2-yl)oxy]-2-methylpentan-2-yl]oxy-dimethylsilyl]butane-1-thiol
CID 87093002
3-[2-[3-[[2-(3-aminopropyl)-5-methyl-1,3,2-dioxasilinan-2-yl]oxy]-2-methylpropoxy]-5-methyl-1,3,2-dioxasilinan-2-yl]propan-1-amine
CID 66619626
3-[(3-hydroxy-2-methylpropoxy)-methyl-[2-methyl-3-[[5-methyl-2-(3-sulfanylpropyl)-1,3,2-dioxasilinan-2-yl]oxy]propoxy]silyl]propyl N-methylsulfanylbutanimidate
CID 173047214
S-[3-[2-[3-[(3-hydroxy-2-methylpropoxy)-methyl-(3-sulfanylpropyl)silyl]oxy-2-methylpropoxy]-5-methyl-1,3,2-dioxasilepan-2-yl]propyl] heptanethioate
CID 90712948
3-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]propane-1-thiol
CID 150814457
3-(2-ethoxy-1,3,2-dioxasilinan-2-yl)propane-1-thiol
CID 151968282
3-(2-ethoxy-6-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol
CID 151540824
decane-1-thiol
CID 8917
bis(pentane-1-thiol);zinc
CID 87496779
octadecane-1-thiol;octane-1-thiol
CID 158706451

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-2-[2-[(4-methyl-2-pentyl-1,3,2-dioxasilolan-2-yl)oxy]propoxy]-1,3,2-dioxasilolan-2-yl]propane-1-thiol?
The IUPAC name of 3-[4-methyl-2-[2-[(4-methyl-2-pentyl-1,3,2-dioxasilolan-2-yl)oxy]propoxy]-1,3,2-dioxasilolan-2-yl]propane-1-thiol (CID 87093097) is 3-[4-methyl-2-[2-[(4-methyl-2-pentyl-1,3,2-dioxasilolan-2-yl)oxy]propoxy]-1,3,2-dioxasilolan-2-yl]propane-1-thiol.
What is the SMILES notation for 3-[4-methyl-2-[2-[(4-methyl-2-pentyl-1,3,2-dioxasilolan-2-yl)oxy]propoxy]-1,3,2-dioxasilolan-2-yl]propane-1-thiol?
The canonical SMILES for 3-[4-methyl-2-[2-[(4-methyl-2-pentyl-1,3,2-dioxasilolan-2-yl)oxy]propoxy]-1,3,2-dioxasilolan-2-yl]propane-1-thiol is CCCCC[Si]1(OC(C)CO[Si]2(CCCS)OCC(C)O2)OCC(C)O1.
What is the InChIKey of 3-[4-methyl-2-[2-[(4-methyl-2-pentyl-1,3,2-dioxasilolan-2-yl)oxy]propoxy]-1,3,2-dioxasilolan-2-yl]propane-1-thiol?
The InChIKey is YCSNZUMIOCQCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O6SSi2/c1-5-6-7-10-26(20-14-17(4)23-26)22-16(3)13-19-25(11-8-9-24)18-12-15(2)21-25/h15-17,24H,5-14H2,1-4H3.
What are the key properties of 3-[4-methyl-2-[2-[(4-methyl-2-pentyl-1,3,2-dioxasilolan-2-yl)oxy]propoxy]-1,3,2-dioxasilolan-2-yl]propane-1-thiol?
3-[4-methyl-2-[2-[(4-methyl-2-pentyl-1,3,2-dioxasilolan-2-yl)oxy]propoxy]-1,3,2-dioxasilolan-2-yl]propane-1-thiol has a molecular weight of 424.71 g/mol, XLogP of 3.67, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2-[2-[(4-methyl-2-pentyl-1,3,2-dioxasilolan-2-yl)oxy]propoxy]-1,3,2-dioxasilolan-2-yl]propane-1-thiol is sourced from PubChem (CID 87093097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).