3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propane-1-thiol

C39H85NO2SSi2 — CID 172557041

IUPAC3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propane-1-thiol
SMILESCCCCCCCCCCC(CN(CCCS)CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H85NO2SSi2/c1-13-15-17-19-21-23-25-27-30-36(41-44(9,10)38(3,4)5)34-40(32-29-33-43)35-37(42-45(11,12)39(6,7)8)31-28-26-24-22-20-18-16-14-2/h36-37,43H,13-35H2,1-12H3
InChIKeyIOBAKSKHUPKXBT-UHFFFAOYSA-N
MW688.35 g/mol
LogP13.45
Rot. Bonds29

About 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propane-1-thiol

3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propane-1-thiol (PubChem CID 172557041) has the molecular formula C39H85NO2SSi2 and a molecular weight of 688.35 g/mol. Its IUPAC name is 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propane-1-thiol.

Molecular Properties

Compound Name3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propane-1-thiol
PubChem CID172557041
Molecular FormulaC39H85NO2SSi2
Molecular Weight688.35 g/mol
Exact Mass687.58
IUPAC Name3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propane-1-thiol
SMILESCCCCCCCCCCC(CN(CCCS)CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H85NO2SSi2/c1-13-15-17-19-21-23-25-27-30-36(41-44(9,10)38(3,4)5)34-40(32-29-33-43)35-37(42-45(11,12)39(6,7)8)31-28-26-24-22-20-18-16-14-2/h36-37,43H,13-35H2,1-12H3
InChIKeyIOBAKSKHUPKXBT-UHFFFAOYSA-N
XLogP13.45
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.35
LogP ≤ 513.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoic acid
CID 140916956
tert-butyl N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxydecyl]amino]butyl]carbamate
CID 171814668
2-[tert-butyl(dimethyl)silyl]oxy-N-[2-[tert-butyl(dimethyl)silyl]oxydecyl]-N-(5-trityloxypentyl)decan-1-amine
CID 171814705
3-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butyl]-6-[4-[2-[tert-butyl(dimethyl)silyl]oxydodecyl-(2-methyldodecyl)amino]butyl]-1,4-dioxane-2,5-dione
CID 158151802
tert-butyl-[(4S,7R)-4-[tert-butyl(dimethyl)silyl]oxyhenicos-1-en-7-yl]oxy-dimethylsilane
CID 11215040
tert-butyl-[(3R)-1-iododecan-3-yl]oxy-dimethylsilane
CID 140734279
benzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate
CID 140916959
3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-3-phenylpropanoate
CID 171814466
heptadecan-9-yl 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]octanoate
CID 172557022
[(Z)-non-2-enyl] 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 171814618
3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-4-phenylbutanoate
CID 171814486
[6-[tert-butyl(dimethyl)silyl]oxy-7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-dodecanoyloxypentyl]-[4-(methylamino)butyl]amino]heptyl] 2-octyldecanoate
CID 171814510

Frequently Asked Questions

What is the IUPAC name of 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propane-1-thiol?
The IUPAC name of 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propane-1-thiol (CID 172557041) is 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propane-1-thiol.
What is the SMILES notation for 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propane-1-thiol?
The canonical SMILES for 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propane-1-thiol is CCCCCCCCCCC(CN(CCCS)CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propane-1-thiol?
The InChIKey is IOBAKSKHUPKXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H85NO2SSi2/c1-13-15-17-19-21-23-25-27-30-36(41-44(9,10)38(3,4)5)34-40(32-29-33-43)35-37(42-45(11,12)39(6,7)8)31-28-26-24-22-20-18-16-14-2/h36-37,43H,13-35H2,1-12H3.
What are the key properties of 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propane-1-thiol?
3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propane-1-thiol has a molecular weight of 688.35 g/mol, XLogP of 13.45, 29 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propane-1-thiol is sourced from PubChem (CID 172557041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).