[(2-butylsulfanylacetyl)oxy-didodecylstannyl] 2-butylsulfanylacetate

C36H72O4S2Sn — CID 139785520

IUPAC[(2-butylsulfanylacetyl)oxy-didodecylstannyl] 2-butylsulfanylacetate
SMILESCCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(OC(=O)CSCCCC)OC(=O)CSCCCC
InChIInChI=1S/2C12H25.2C6H12O2S.Sn/c2*1-3-5-7-9-11-12-10-8-6-4-2;2*1-2-3-4-9-5-6(7)8;/h2*1,3-12H2,2H3;2*2-5H2,1H3,(H,7,8);/q;;;;+2/p-2
InChIKeyWIBQRLDMJHCZSR-UHFFFAOYSA-L
MW751.81 g/mol
LogP12.42
Rot. Bonds34

About [(2-butylsulfanylacetyl)oxy-didodecylstannyl] 2-butylsulfanylacetate

[(2-butylsulfanylacetyl)oxy-didodecylstannyl] 2-butylsulfanylacetate (PubChem CID 139785520) has the molecular formula C36H72O4S2Sn and a molecular weight of 751.81 g/mol. Its IUPAC name is [(2-butylsulfanylacetyl)oxy-didodecylstannyl] 2-butylsulfanylacetate.

Molecular Properties

Compound Name[(2-butylsulfanylacetyl)oxy-didodecylstannyl] 2-butylsulfanylacetate
PubChem CID139785520
Molecular FormulaC36H72O4S2Sn
Molecular Weight751.81 g/mol
Exact Mass752.39
IUPAC Name[(2-butylsulfanylacetyl)oxy-didodecylstannyl] 2-butylsulfanylacetate
SMILESCCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(OC(=O)CSCCCC)OC(=O)CSCCCC
InChIInChI=1S/2C12H25.2C6H12O2S.Sn/c2*1-3-5-7-9-11-12-10-8-6-4-2;2*1-2-3-4-9-5-6(7)8;/h2*1,3-12H2,2H3;2*2-5H2,1H3,(H,7,8);/q;;;;+2/p-2
InChIKeyWIBQRLDMJHCZSR-UHFFFAOYSA-L
XLogP12.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.81
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2-hexylsulfanylacetyl)oxy-dioctylstannyl] 2-hexylsulfanylacetate
CID 139892414
[dodecyl-bis[(2-hexylsulfanylacetyl)oxy]stannyl] 2-hexylsulfanylacetate
CID 139892339
[(2-methylsulfanylacetyl)oxy-dioctylstannyl] 2-methylsulfanylacetate
CID 139785507
tris[(2-hexadecylsulfanylacetyl)oxy]stannyl 2-hexadecylsulfanylacetate
CID 139725694
[butyl-bis[(2-octylsulfanylacetyl)oxy]stannyl] 2-octylsulfanylacetate
CID 139668459
[dodecanoyloxy(dihexyl)stannyl] dodecanoate
CID 16685116
[dodecanoyloxy(didodecyl)stannyl] dodecanoate
CID 16684517
methyl 2-hexylsulfanylacetate
CID 12820437
[didodecyl(3-oxopentanoyloxy)stannyl] 3-oxopentanoate
CID 139889435
[didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate
CID 139668477
octyl 3-[3-[dibutyl-[3-(3-octoxy-3-oxopropyl)sulfanylpropanoyloxy]stannyl]oxy-3-oxopropyl]sulfanylpropanoate
CID 139716412
[[[butanoyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] butanoate
CID 23071239

Frequently Asked Questions

What is the IUPAC name of [(2-butylsulfanylacetyl)oxy-didodecylstannyl] 2-butylsulfanylacetate?
The IUPAC name of [(2-butylsulfanylacetyl)oxy-didodecylstannyl] 2-butylsulfanylacetate (CID 139785520) is [(2-butylsulfanylacetyl)oxy-didodecylstannyl] 2-butylsulfanylacetate.
What is the SMILES notation for [(2-butylsulfanylacetyl)oxy-didodecylstannyl] 2-butylsulfanylacetate?
The canonical SMILES for [(2-butylsulfanylacetyl)oxy-didodecylstannyl] 2-butylsulfanylacetate is CCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(OC(=O)CSCCCC)OC(=O)CSCCCC.
What is the InChIKey of [(2-butylsulfanylacetyl)oxy-didodecylstannyl] 2-butylsulfanylacetate?
The InChIKey is WIBQRLDMJHCZSR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H25.2C6H12O2S.Sn/c2*1-3-5-7-9-11-12-10-8-6-4-2;2*1-2-3-4-9-5-6(7)8;/h2*1,3-12H2,2H3;2*2-5H2,1H3,(H,7,8);/q;;;;+2/p-2.
What are the key properties of [(2-butylsulfanylacetyl)oxy-didodecylstannyl] 2-butylsulfanylacetate?
[(2-butylsulfanylacetyl)oxy-didodecylstannyl] 2-butylsulfanylacetate has a molecular weight of 751.81 g/mol, XLogP of 12.42, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-butylsulfanylacetyl)oxy-didodecylstannyl] 2-butylsulfanylacetate is sourced from PubChem (CID 139785520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).