3-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]propane-1-thiol

C16H35NO5SSi — CID 150814457

IUPAC3-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]propane-1-thiol
SMILESCCCCOCCOCCO[Si]1(CCCS)OCCC(C)CNO1
InChIInChI=1S/C16H35NO5SSi/c1-3-4-7-18-9-10-19-11-12-21-24(14-5-13-23)20-8-6-16(2)15-17-22-24/h16-17,23H,3-15H2,1-2H3
InChIKeyKIOOACYXJCNOPW-UHFFFAOYSA-N
MW381.61 g/mol
LogP2.67
Rot. Bonds13

About 3-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]propane-1-thiol

3-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]propane-1-thiol (PubChem CID 150814457) has the molecular formula C16H35NO5SSi and a molecular weight of 381.61 g/mol. Its IUPAC name is 3-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]propane-1-thiol.

Molecular Properties

Compound Name3-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]propane-1-thiol
PubChem CID150814457
Molecular FormulaC16H35NO5SSi
Molecular Weight381.61 g/mol
Exact Mass381.20
IUPAC Name3-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]propane-1-thiol
SMILESCCCCOCCOCCO[Si]1(CCCS)OCCC(C)CNO1
InChIInChI=1S/C16H35NO5SSi/c1-3-4-7-18-9-10-19-11-12-21-24(14-5-13-23)20-8-6-16(2)15-17-22-24/h16-17,23H,3-15H2,1-2H3
InChIKeyKIOOACYXJCNOPW-UHFFFAOYSA-N
XLogP2.67
TPSA58.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.61
LogP ≤ 52.67
H-Bond Donors ≤ 52
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

1-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]decane-3-thiol
CID 150747400
2-(3-bromopropyl)-2-ethoxy-6-methyl-1,3,4,2-dioxazasilocane
CID 150976550
3-(2-ethoxy-6-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol
CID 151540824
3-(6-butyl-2-ethyl-1,3,4,2-dioxazasilocan-2-yl)propane-1-thiol
CID 151930485
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
3-(2-ethoxy-1,3,2-dioxasilinan-2-yl)propane-1-thiol
CID 151968282
1-(2-ethyl-6-methyl-1,3,4,2-dioxazasilocan-2-yl)pentane-3-thiol
CID 150873792
1-butoxybutane;2-methyloxirane;oxirane
CID 129186869
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-butoxy-1-(4-methylcyclohexyl)propan-1-ol
CID 115003111
1-[2-(2-butoxyethyldisulfanyl)ethoxy]butane;docosane-1-thiol
CID 174862185
1-butoxybutane;3-butoxypropan-1-ol
CID 174728954

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]propane-1-thiol?
The IUPAC name of 3-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]propane-1-thiol (CID 150814457) is 3-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]propane-1-thiol.
What is the SMILES notation for 3-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]propane-1-thiol?
The canonical SMILES for 3-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]propane-1-thiol is CCCCOCCOCCO[Si]1(CCCS)OCCC(C)CNO1.
What is the InChIKey of 3-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]propane-1-thiol?
The InChIKey is KIOOACYXJCNOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NO5SSi/c1-3-4-7-18-9-10-19-11-12-21-24(14-5-13-23)20-8-6-16(2)15-17-22-24/h16-17,23H,3-15H2,1-2H3.
What are the key properties of 3-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]propane-1-thiol?
3-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]propane-1-thiol has a molecular weight of 381.61 g/mol, XLogP of 2.67, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]propane-1-thiol is sourced from PubChem (CID 150814457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).