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

C29H58O7S2Si2 — CID 91573003

IUPACO-[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
SMILESCCCCCCCCCCC(=S)OCCC[Si]1(OCCC(C)O[Si@@]2(CCCS)OCCC(C)O2)OCCC(C)O1
InChIInChI=1S/C29H58O7S2Si2/c1-5-6-7-8-9-10-11-12-15-29(38)30-19-13-24-39(31-20-16-26(2)34-39)32-21-17-27(3)35-40(25-14-23-37)33-22-18-28(4)36-40/h26-28,37H,5-25H2,1-4H3/t26?,27?,28?,39?,40-/m1/s1
InChIKeyNKQYARMJKDYULU-RQYWLVFISA-N
MW639.08 g/mol
LogP7.91
Rot. Bonds22

About 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

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 (PubChem CID 91573003) has the molecular formula C29H58O7S2Si2 and a molecular weight of 639.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameO-[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
PubChem CID91573003
Molecular FormulaC29H58O7S2Si2
Molecular Weight639.08 g/mol
Exact Mass638.32
IUPAC NameO-[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
SMILESCCCCCCCCCCC(=S)OCCC[Si]1(OCCC(C)O[Si@@]2(CCCS)OCCC(C)O2)OCCC(C)O1
InChIInChI=1S/C29H58O7S2Si2/c1-5-6-7-8-9-10-11-12-15-29(38)30-19-13-24-39(31-20-16-26(2)34-39)32-21-17-27(3)35-40(25-14-23-37)33-22-18-28(4)36-40/h26-28,37H,5-25H2,1-4H3/t26?,27?,28?,39?,40-/m1/s1
InChIKeyNKQYARMJKDYULU-RQYWLVFISA-N
XLogP7.91
TPSA64.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.08
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]propane-1-thiol
CID 150814457
O-dodecyl heptanethioate
CID 140990759
O-heptadecyl pentanethioate
CID 139806129
1-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]decane-3-thiol
CID 150747400
O-propyl hexanethioate
CID 139806160
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
S-[3-(2-octadecoxy-6-octadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate
CID 150691366
S-[3-(2-dodecoxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate
CID 150836263
3-(2-ethoxy-6-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol
CID 151540824
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
O-ethyl nonanethioate
CID 54419775
O-hexan-2-yl octanethioate
CID 90473482

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCC(=S)OCCC[Si]1(OCCC(C)O[Si@@]2(CCCS)OCCC(C)O2)OCCC(C)O1.
What is the InChIKey of 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?
The InChIKey is NKQYARMJKDYULU-RQYWLVFISA-N. The full InChI is InChI=1S/C29H58O7S2Si2/c1-5-6-7-8-9-10-11-12-15-29(38)30-19-13-24-39(31-20-16-26(2)34-39)32-21-17-27(3)35-40(25-14-23-37)33-22-18-28(4)36-40/h26-28,37H,5-25H2,1-4H3/t26?,27?,28?,39?,40-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 639.08 g/mol, XLogP of 7.91, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91573003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).