[2-(2-ethylhexylsulfanyl)propanoyloxy-dioctylstannyl] 2-(2-ethylhexylsulfanyl)propanoate

C38H76O4S2Sn — CID 139673411

IUPAC[2-(2-ethylhexylsulfanyl)propanoyloxy-dioctylstannyl] 2-(2-ethylhexylsulfanyl)propanoate
SMILESCCCCCCCC[Sn](CCCCCCCC)(OC(=O)C(C)SCC(CC)CCCC)OC(=O)C(C)SCC(CC)CCCC
InChIInChI=1S/2C11H22O2S.2C8H17.Sn/c2*1-4-6-7-10(5-2)8-14-9(3)11(12)13;2*1-3-5-7-8-6-4-2;/h2*9-10H,4-8H2,1-3H3,(H,12,13);2*1,3-8H2,2H3;/q;;;;+2/p-2
InChIKeyCAWFGLZVKAGWCV-UHFFFAOYSA-L
MW779.87 g/mol
LogP12.91
Rot. Bonds32

About [2-(2-ethylhexylsulfanyl)propanoyloxy-dioctylstannyl] 2-(2-ethylhexylsulfanyl)propanoate

[2-(2-ethylhexylsulfanyl)propanoyloxy-dioctylstannyl] 2-(2-ethylhexylsulfanyl)propanoate (PubChem CID 139673411) has the molecular formula C38H76O4S2Sn and a molecular weight of 779.87 g/mol. Its IUPAC name is [2-(2-ethylhexylsulfanyl)propanoyloxy-dioctylstannyl] 2-(2-ethylhexylsulfanyl)propanoate.

Molecular Properties

Compound Name[2-(2-ethylhexylsulfanyl)propanoyloxy-dioctylstannyl] 2-(2-ethylhexylsulfanyl)propanoate
PubChem CID139673411
Molecular FormulaC38H76O4S2Sn
Molecular Weight779.87 g/mol
Exact Mass780.42
IUPAC Name[2-(2-ethylhexylsulfanyl)propanoyloxy-dioctylstannyl] 2-(2-ethylhexylsulfanyl)propanoate
SMILESCCCCCCCC[Sn](CCCCCCCC)(OC(=O)C(C)SCC(CC)CCCC)OC(=O)C(C)SCC(CC)CCCC
InChIInChI=1S/2C11H22O2S.2C8H17.Sn/c2*1-4-6-7-10(5-2)8-14-9(3)11(12)13;2*1-3-5-7-8-6-4-2;/h2*9-10H,4-8H2,1-3H3,(H,12,13);2*1,3-8H2,2H3;/q;;;;+2/p-2
InChIKeyCAWFGLZVKAGWCV-UHFFFAOYSA-L
XLogP12.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.87
LogP ≤ 512.91
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-methyl-4-sulfanylbutanoyl)oxy-dioctylstannyl] 2-methyl-4-sulfanylbutanoate
CID 139785524
[(2-acetyl-3-oxobutanoyl)oxy-dioctylstannyl] 2-acetyl-3-oxobutanoate
CID 140505069
[didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 139785475
4-O-[dibutyl(dodecylsulfanyl)stannyl] 1-O-(2-ethylhexyl) but-2-enedioate
CID 57354232
[bis(2-ethylhexanoyloxy)-octylstannyl] 2-ethylhexanoate
CID 139864420
[dibutyl-(2-methyl-4-sulfanylbutanoyl)oxystannyl] 2-methyl-4-sulfanylbutanoate
CID 139785453
[dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate
CID 139680475
[dodecanoyloxy(dihexyl)stannyl] dodecanoate
CID 16685116
[dodecanoyloxy(didodecyl)stannyl] dodecanoate
CID 16684517
[(2-methylsulfanylacetyl)oxy-dioctylstannyl] 2-methylsulfanylacetate
CID 139785507
4-O-[[(Z)-4-octadecoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-octadecyl (Z)-but-2-enedioate
CID 16684498
4-O-[dioctyl-(4-oxo-4-tetradecoxybut-2-enoyl)oxystannyl] 1-O-nonyl but-2-enedioate
CID 53437834

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylhexylsulfanyl)propanoyloxy-dioctylstannyl] 2-(2-ethylhexylsulfanyl)propanoate?
The IUPAC name of [2-(2-ethylhexylsulfanyl)propanoyloxy-dioctylstannyl] 2-(2-ethylhexylsulfanyl)propanoate (CID 139673411) is [2-(2-ethylhexylsulfanyl)propanoyloxy-dioctylstannyl] 2-(2-ethylhexylsulfanyl)propanoate.
What is the SMILES notation for [2-(2-ethylhexylsulfanyl)propanoyloxy-dioctylstannyl] 2-(2-ethylhexylsulfanyl)propanoate?
The canonical SMILES for [2-(2-ethylhexylsulfanyl)propanoyloxy-dioctylstannyl] 2-(2-ethylhexylsulfanyl)propanoate is CCCCCCCC[Sn](CCCCCCCC)(OC(=O)C(C)SCC(CC)CCCC)OC(=O)C(C)SCC(CC)CCCC.
What is the InChIKey of [2-(2-ethylhexylsulfanyl)propanoyloxy-dioctylstannyl] 2-(2-ethylhexylsulfanyl)propanoate?
The InChIKey is CAWFGLZVKAGWCV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H22O2S.2C8H17.Sn/c2*1-4-6-7-10(5-2)8-14-9(3)11(12)13;2*1-3-5-7-8-6-4-2;/h2*9-10H,4-8H2,1-3H3,(H,12,13);2*1,3-8H2,2H3;/q;;;;+2/p-2.
What are the key properties of [2-(2-ethylhexylsulfanyl)propanoyloxy-dioctylstannyl] 2-(2-ethylhexylsulfanyl)propanoate?
[2-(2-ethylhexylsulfanyl)propanoyloxy-dioctylstannyl] 2-(2-ethylhexylsulfanyl)propanoate has a molecular weight of 779.87 g/mol, XLogP of 12.91, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylhexylsulfanyl)propanoyloxy-dioctylstannyl] 2-(2-ethylhexylsulfanyl)propanoate is sourced from PubChem (CID 139673411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).