[didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate

C30H60O4S2Sn — CID 139668477

IUPAC[didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate
SMILESCCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(OC(=O)CCS)OC(=O)CCS
InChIInChI=1S/2C12H25.2C3H6O2S.Sn/c2*1-3-5-7-9-11-12-10-8-6-4-2;2*4-3(5)1-2-6;/h2*1,3-12H2,2H3;2*6H,1-2H2,(H,4,5);/q;;;;+2/p-2
InChIKeyUNYQNFVJXRJWSQ-UHFFFAOYSA-L
MW667.65 g/mol
LogP10.00
Rot. Bonds28

About [didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate

[didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate (PubChem CID 139668477) has the molecular formula C30H60O4S2Sn and a molecular weight of 667.65 g/mol. Its IUPAC name is [didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate
PubChem CID139668477
Molecular FormulaC30H60O4S2Sn
Molecular Weight667.65 g/mol
Exact Mass668.30
IUPAC Name[didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate
SMILESCCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(OC(=O)CCS)OC(=O)CCS
InChIInChI=1S/2C12H25.2C3H6O2S.Sn/c2*1-3-5-7-9-11-12-10-8-6-4-2;2*4-3(5)1-2-6;/h2*1,3-12H2,2H3;2*6H,1-2H2,(H,4,5);/q;;;;+2/p-2
InChIKeyUNYQNFVJXRJWSQ-UHFFFAOYSA-L
XLogP10.00
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.65
LogP ≤ 510.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[dodecanoyloxy(dihexyl)stannyl] dodecanoate
CID 16685116
[dodecanoyloxy(didodecyl)stannyl] dodecanoate
CID 16684517
[[[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
[(2-methylsulfanylacetyl)oxy-dioctylstannyl] 2-methylsulfanylacetate
CID 139785507
[didodecyl(3-oxopentanoyloxy)stannyl] 3-oxopentanoate
CID 139889435
[diethyl(tetradecanoyloxy)stannyl] tetradecanoate
CID 140944868
[[(9E,12E)-octadeca-9,12-dienoyl]oxy-dioctylstannyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118856673
[dibutyl(9,10-dihydroxyoctadecanoyloxy)stannyl] 9,10-dihydroxyoctadecanoate
CID 71441902
[(2-methyl-4-sulfanylbutanoyl)oxy-dioctylstannyl] 2-methyl-4-sulfanylbutanoate
CID 139785524
[(2-hexylsulfanylacetyl)oxy-dioctylstannyl] 2-hexylsulfanylacetate
CID 139892414

Frequently Asked Questions

What is the IUPAC name of [didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate?
The IUPAC name of [didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate (CID 139668477) is [didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate.
What is the SMILES notation for [didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate?
The canonical SMILES for [didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate is CCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(OC(=O)CCS)OC(=O)CCS.
What is the InChIKey of [didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate?
The InChIKey is UNYQNFVJXRJWSQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H25.2C3H6O2S.Sn/c2*1-3-5-7-9-11-12-10-8-6-4-2;2*4-3(5)1-2-6;/h2*1,3-12H2,2H3;2*6H,1-2H2,(H,4,5);/q;;;;+2/p-2.
What are the key properties of [didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate?
[didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate has a molecular weight of 667.65 g/mol, XLogP of 10.00, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate is sourced from PubChem (CID 139668477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).