3-[bis[2-(dibutylamino)ethoxy]-octylsilyl]propane-1-thiol

C31H68N2O2SSi — CID 172767663

IUPAC3-[bis[2-(dibutylamino)ethoxy]-octylsilyl]propane-1-thiol
SMILESCCCCCCCC[Si](CCCS)(OCCN(CCCC)CCCC)OCCN(CCCC)CCCC
InChIInChI=1S/C31H68N2O2SSi/c1-6-11-16-17-18-19-30-37(31-20-29-36,34-27-25-32(21-12-7-2)22-13-8-3)35-28-26-33(23-14-9-4)24-15-10-5/h36H,6-31H2,1-5H3
InChIKeyMNLRADQVFGTVFY-UHFFFAOYSA-N
MW561.05 g/mol
LogP8.95
Rot. Bonds30

About 3-[bis[2-(dibutylamino)ethoxy]-octylsilyl]propane-1-thiol

3-[bis[2-(dibutylamino)ethoxy]-octylsilyl]propane-1-thiol (PubChem CID 172767663) has the molecular formula C31H68N2O2SSi and a molecular weight of 561.05 g/mol. Its IUPAC name is 3-[bis[2-(dibutylamino)ethoxy]-octylsilyl]propane-1-thiol.

Molecular Properties

Compound Name3-[bis[2-(dibutylamino)ethoxy]-octylsilyl]propane-1-thiol
PubChem CID172767663
Molecular FormulaC31H68N2O2SSi
Molecular Weight561.05 g/mol
Exact Mass560.48
IUPAC Name3-[bis[2-(dibutylamino)ethoxy]-octylsilyl]propane-1-thiol
SMILESCCCCCCCC[Si](CCCS)(OCCN(CCCC)CCCC)OCCN(CCCC)CCCC
InChIInChI=1S/C31H68N2O2SSi/c1-6-11-16-17-18-19-30-37(31-20-29-36,34-27-25-32(21-12-7-2)22-13-8-3)35-28-26-33(23-14-9-4)24-15-10-5/h36H,6-31H2,1-5H3
InChIKeyMNLRADQVFGTVFY-UHFFFAOYSA-N
XLogP8.95
TPSA24.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.05
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[bis[2-(didecylamino)ethoxy]-dodecylsilyl]propane-1-thiol
CID 158617164
3-[bis[2-(didecylamino)ethoxy]-methylsilyl]propane-1-thiol
CID 172786233
3-[bis[2-(didecylamino)ethoxy]-octoxysilyl]propane-1-thiol
CID 162233058
3-[decoxy-bis[2-(didodecylamino)ethoxy]silyl]propane-1-thiol
CID 160526731
3-[bis[2-(didodecylamino)ethoxy]-ethoxysilyl]propane-1-thiol
CID 159134516
4-[hexyl(pentyl)amino]butane-1-thiol
CID 23362522
decyl-dipropoxy-propylsilane
CID 22228664
3-[ethoxy-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-tridecylsilyl]propane-1-thiol;2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 160625351
N-butyl-N-(2-hexoxyethyl)butan-1-amine;hydrochloride
CID 131884842
butoxy-ethoxy-dioctylsilane
CID 89350080
3-trihexoxysilylpropane-1-thiol
CID 88832868
decyl-diethoxy-tridecylsilane
CID 139614334

Frequently Asked Questions

What is the IUPAC name of 3-[bis[2-(dibutylamino)ethoxy]-octylsilyl]propane-1-thiol?
The IUPAC name of 3-[bis[2-(dibutylamino)ethoxy]-octylsilyl]propane-1-thiol (CID 172767663) is 3-[bis[2-(dibutylamino)ethoxy]-octylsilyl]propane-1-thiol.
What is the SMILES notation for 3-[bis[2-(dibutylamino)ethoxy]-octylsilyl]propane-1-thiol?
The canonical SMILES for 3-[bis[2-(dibutylamino)ethoxy]-octylsilyl]propane-1-thiol is CCCCCCCC[Si](CCCS)(OCCN(CCCC)CCCC)OCCN(CCCC)CCCC.
What is the InChIKey of 3-[bis[2-(dibutylamino)ethoxy]-octylsilyl]propane-1-thiol?
The InChIKey is MNLRADQVFGTVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H68N2O2SSi/c1-6-11-16-17-18-19-30-37(31-20-29-36,34-27-25-32(21-12-7-2)22-13-8-3)35-28-26-33(23-14-9-4)24-15-10-5/h36H,6-31H2,1-5H3.
What are the key properties of 3-[bis[2-(dibutylamino)ethoxy]-octylsilyl]propane-1-thiol?
3-[bis[2-(dibutylamino)ethoxy]-octylsilyl]propane-1-thiol has a molecular weight of 561.05 g/mol, XLogP of 8.95, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[2-(dibutylamino)ethoxy]-octylsilyl]propane-1-thiol is sourced from PubChem (CID 172767663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).