3-(6-butyl-2-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol

C13H29NO2SSi — CID 151930485

IUPAC3-(6-butyl-2-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol
SMILESCCCCC1CCO[Si](CC)(CCCS)ONC1
InChIInChI=1S/C13H29NO2SSi/c1-3-5-7-13-8-9-15-18(4-2,11-6-10-17)16-14-12-13/h13-14,17H,3-12H2,1-2H3
InChIKeySYRJAIUOWRHDFO-UHFFFAOYSA-N
MW291.53 g/mol
LogP3.52
Rot. Bonds7

About 3-(6-butyl-2-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol

3-(6-butyl-2-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol (PubChem CID 151930485) has the molecular formula C13H29NO2SSi and a molecular weight of 291.53 g/mol. Its IUPAC name is 3-(6-butyl-2-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol.

Molecular Properties

Compound Name3-(6-butyl-2-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol
PubChem CID151930485
Molecular FormulaC13H29NO2SSi
Molecular Weight291.53 g/mol
Exact Mass291.17
IUPAC Name3-(6-butyl-2-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol
SMILESCCCCC1CCO[Si](CC)(CCCS)ONC1
InChIInChI=1S/C13H29NO2SSi/c1-3-5-7-13-8-9-15-18(4-2,11-6-10-17)16-14-12-13/h13-14,17H,3-12H2,1-2H3
InChIKeySYRJAIUOWRHDFO-UHFFFAOYSA-N
XLogP3.52
TPSA30.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate
CID 150613318
S-[3-(2-hydroxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] pentanethioate
CID 151450956
S-[3-(6-dodecyl-2-ethoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate
CID 151606456
S-[3-(2-ethoxy-6-tridecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate
CID 151710059
3-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]propane-1-thiol
CID 150814457
S-[3-(2-octadecoxy-6-octadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate
CID 150691366
S-[3-(2-ethoxy-6-propyl-1,3,4,2-dioxazasilocan-2-yl)propyl] dodecanethioate
CID 150032076
3-butylazetidine
CID 20827268
3-(4-methylcyclohexyl)propane-1-thiol
CID 139295204
(3S)-3-pentylpyrrolidine
CID 10261191
(4S)-4-butyl-2,2-dimethylpyrrolidine
CID 139399971
butylcyclohexane;N-methylmethanamine
CID 174941558

Frequently Asked Questions

What is the IUPAC name of 3-(6-butyl-2-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol?
The IUPAC name of 3-(6-butyl-2-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol (CID 151930485) is 3-(6-butyl-2-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol.
What is the SMILES notation for 3-(6-butyl-2-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol?
The canonical SMILES for 3-(6-butyl-2-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol is CCCCC1CCO[Si](CC)(CCCS)ONC1.
What is the InChIKey of 3-(6-butyl-2-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol?
The InChIKey is SYRJAIUOWRHDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO2SSi/c1-3-5-7-13-8-9-15-18(4-2,11-6-10-17)16-14-12-13/h13-14,17H,3-12H2,1-2H3.
What are the key properties of 3-(6-butyl-2-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol?
3-(6-butyl-2-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol has a molecular weight of 291.53 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-butyl-2-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol is sourced from PubChem (CID 151930485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).