[didodecyl(ethoxy)stannyl]oxy-didodecyl-isothiocyanatostannane

C51H105NO2SSn2 — CID 154075631

IUPAC[didodecyl(ethoxy)stannyl]oxy-didodecyl-isothiocyanatostannane
SMILESCCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(N=C=S)O[Sn](CCCCCCCCCCCC)(CCCCCCCCCCCC)OCC
InChIInChI=1S/4C12H25.C2H5O.CNS.O.2Sn/c4*1-3-5-7-9-11-12-10-8-6-4-2;1-2-3;2-1-3;;;/h4*1,3-12H2,2H3;2H2,1H3;;;;/q;;;;2*-1;;2*+1
InChIKeyXBRZQEBOCYZPCW-UHFFFAOYSA-N
MW1033.89 g/mol
LogP19.71
Rot. Bonds49

About [didodecyl(ethoxy)stannyl]oxy-didodecyl-isothiocyanatostannane

[didodecyl(ethoxy)stannyl]oxy-didodecyl-isothiocyanatostannane (PubChem CID 154075631) has the molecular formula C51H105NO2SSn2 and a molecular weight of 1033.89 g/mol. Its IUPAC name is [didodecyl(ethoxy)stannyl]oxy-didodecyl-isothiocyanatostannane.

Molecular Properties

Compound Name[didodecyl(ethoxy)stannyl]oxy-didodecyl-isothiocyanatostannane
PubChem CID154075631
Molecular FormulaC51H105NO2SSn2
Molecular Weight1033.89 g/mol
Exact Mass1035.59
IUPAC Name[didodecyl(ethoxy)stannyl]oxy-didodecyl-isothiocyanatostannane
SMILESCCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(N=C=S)O[Sn](CCCCCCCCCCCC)(CCCCCCCCCCCC)OCC
InChIInChI=1S/4C12H25.C2H5O.CNS.O.2Sn/c4*1-3-5-7-9-11-12-10-8-6-4-2;1-2-3;2-1-3;;;/h4*1,3-12H2,2H3;2H2,1H3;;;;/q;;;;2*-1;;2*+1
InChIKeyXBRZQEBOCYZPCW-UHFFFAOYSA-N
XLogP19.71
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds49
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.89
LogP ≤ 519.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

dibutyl(diethoxy)stannane
CID 16693734
butyl(triisothiocyanato)stannane
CID 16683826
dioctyl(dipropoxy)stannane
CID 87371484
[[[acetyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] acetate
CID 23071225
tri(nonyl)-tri(nonyl)stannyloxystannane
CID 23295113
[[butoxy(dioctyl)stannyl]oxy-dioctylstannyl] butyl carbonate
CID 141184710
dibutyl-di(nonoxy)stannane
CID 87642820
[dioctyl(triethoxysilyloxy)stannyl] triethyl silicate
CID 154204012
[[[butanoyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] butanoate
CID 23071239
dibutyl-[dibutyl(dodecyl)stannyl]oxy-dodecylstannane
CID 18432072
1-isothiocyanatotetracosane
CID 175827875
azido-[azido(dipentyl)stannyl]oxy-dipentylstannane
CID 21331604

Frequently Asked Questions

What is the IUPAC name of [didodecyl(ethoxy)stannyl]oxy-didodecyl-isothiocyanatostannane?
The IUPAC name of [didodecyl(ethoxy)stannyl]oxy-didodecyl-isothiocyanatostannane (CID 154075631) is [didodecyl(ethoxy)stannyl]oxy-didodecyl-isothiocyanatostannane.
What is the SMILES notation for [didodecyl(ethoxy)stannyl]oxy-didodecyl-isothiocyanatostannane?
The canonical SMILES for [didodecyl(ethoxy)stannyl]oxy-didodecyl-isothiocyanatostannane is CCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(N=C=S)O[Sn](CCCCCCCCCCCC)(CCCCCCCCCCCC)OCC.
What is the InChIKey of [didodecyl(ethoxy)stannyl]oxy-didodecyl-isothiocyanatostannane?
The InChIKey is XBRZQEBOCYZPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H25.C2H5O.CNS.O.2Sn/c4*1-3-5-7-9-11-12-10-8-6-4-2;1-2-3;2-1-3;;;/h4*1,3-12H2,2H3;2H2,1H3;;;;/q;;;;2*-1;;2*+1.
What are the key properties of [didodecyl(ethoxy)stannyl]oxy-didodecyl-isothiocyanatostannane?
[didodecyl(ethoxy)stannyl]oxy-didodecyl-isothiocyanatostannane has a molecular weight of 1033.89 g/mol, XLogP of 19.71, 49 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [didodecyl(ethoxy)stannyl]oxy-didodecyl-isothiocyanatostannane is sourced from PubChem (CID 154075631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).