[(2-methylsulfanylacetyl)oxy-dioctylstannyl] 2-methylsulfanylacetate

C22H44O4S2Sn — CID 139785507

IUPAC[(2-methylsulfanylacetyl)oxy-dioctylstannyl] 2-methylsulfanylacetate
SMILESCCCCCCCC[Sn](CCCCCCCC)(OC(=O)CSC)OC(=O)CSC
InChIInChI=1S/2C8H17.2C3H6O2S.Sn/c2*1-3-5-7-8-6-4-2;2*1-6-2-3(4)5;/h2*1,3-8H2,2H3;2*2H2,1H3,(H,4,5);/q;;;;+2/p-2
InChIKeyRTMKJHKPSQEMEX-UHFFFAOYSA-L
MW555.44 g/mol
LogP6.96
Rot. Bonds20

About [(2-methylsulfanylacetyl)oxy-dioctylstannyl] 2-methylsulfanylacetate

[(2-methylsulfanylacetyl)oxy-dioctylstannyl] 2-methylsulfanylacetate (PubChem CID 139785507) has the molecular formula C22H44O4S2Sn and a molecular weight of 555.44 g/mol. Its IUPAC name is [(2-methylsulfanylacetyl)oxy-dioctylstannyl] 2-methylsulfanylacetate.

Molecular Properties

Compound Name[(2-methylsulfanylacetyl)oxy-dioctylstannyl] 2-methylsulfanylacetate
PubChem CID139785507
Molecular FormulaC22H44O4S2Sn
Molecular Weight555.44 g/mol
Exact Mass556.17
IUPAC Name[(2-methylsulfanylacetyl)oxy-dioctylstannyl] 2-methylsulfanylacetate
SMILESCCCCCCCC[Sn](CCCCCCCC)(OC(=O)CSC)OC(=O)CSC
InChIInChI=1S/2C8H17.2C3H6O2S.Sn/c2*1-3-5-7-8-6-4-2;2*1-6-2-3(4)5;/h2*1,3-8H2,2H3;2*2H2,1H3,(H,4,5);/q;;;;+2/p-2
InChIKeyRTMKJHKPSQEMEX-UHFFFAOYSA-L
XLogP6.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.44
LogP ≤ 56.96
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-butylsulfanylacetyl)oxy-didodecylstannyl] 2-butylsulfanylacetate
CID 139785520
[(2-hexylsulfanylacetyl)oxy-dioctylstannyl] 2-hexylsulfanylacetate
CID 139892414
[dodecanoyloxy(dihexyl)stannyl] dodecanoate
CID 16685116
[dodecanoyloxy(didodecyl)stannyl] dodecanoate
CID 16684517
[didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate
CID 139668477
[didodecyl(3-oxopentanoyloxy)stannyl] 3-oxopentanoate
CID 139889435
[[[butanoyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] butanoate
CID 23071239
[butanoyloxy(dibutyl)stannyl] butanoate
CID 16684199
[dibutyl-[dibutyl-[dibutyl(octanoyloxy)stannyl]oxystannyl]oxystannyl] octanoate
CID 23071227
[dodecyl-bis[(2-hexylsulfanylacetyl)oxy]stannyl] 2-hexylsulfanylacetate
CID 139892339
[[(9E,12E)-octadeca-9,12-dienoyl]oxy-dioctylstannyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118856673
[[[acetyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] acetate
CID 23071225

Frequently Asked Questions

What is the IUPAC name of [(2-methylsulfanylacetyl)oxy-dioctylstannyl] 2-methylsulfanylacetate?
The IUPAC name of [(2-methylsulfanylacetyl)oxy-dioctylstannyl] 2-methylsulfanylacetate (CID 139785507) is [(2-methylsulfanylacetyl)oxy-dioctylstannyl] 2-methylsulfanylacetate.
What is the SMILES notation for [(2-methylsulfanylacetyl)oxy-dioctylstannyl] 2-methylsulfanylacetate?
The canonical SMILES for [(2-methylsulfanylacetyl)oxy-dioctylstannyl] 2-methylsulfanylacetate is CCCCCCCC[Sn](CCCCCCCC)(OC(=O)CSC)OC(=O)CSC.
What is the InChIKey of [(2-methylsulfanylacetyl)oxy-dioctylstannyl] 2-methylsulfanylacetate?
The InChIKey is RTMKJHKPSQEMEX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H17.2C3H6O2S.Sn/c2*1-3-5-7-8-6-4-2;2*1-6-2-3(4)5;/h2*1,3-8H2,2H3;2*2H2,1H3,(H,4,5);/q;;;;+2/p-2.
What are the key properties of [(2-methylsulfanylacetyl)oxy-dioctylstannyl] 2-methylsulfanylacetate?
[(2-methylsulfanylacetyl)oxy-dioctylstannyl] 2-methylsulfanylacetate has a molecular weight of 555.44 g/mol, XLogP of 6.96, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylsulfanylacetyl)oxy-dioctylstannyl] 2-methylsulfanylacetate is sourced from PubChem (CID 139785507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).