[(2R)-2-ethylhexyl] 2-[dibutyl-[2-[(2R)-2-ethylhexoxy]-2-oxoethyl]sulfanylstannyl]sulfanylacetate

C28H56O4S2Sn — CID 91827006

IUPAC[(2R)-2-ethylhexyl] 2-[dibutyl-[2-[(2R)-2-ethylhexoxy]-2-oxoethyl]sulfanylstannyl]sulfanylacetate
SMILESCCCC[C@@H](CC)COC(=O)CS[Sn](CCCC)(CCCC)SCC(=O)OC[C@H](CC)CCCC
InChIInChI=1S/2C10H20O2S.2C4H9.Sn/c2*1-3-5-6-9(4-2)7-12-10(11)8-13;2*1-3-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-4H2,2H3;/q;;;;+2/p-2/t2*9-;;;/m11.../s1
InChIKeyPRIUALOJYOZZOJ-JDLSWAFFSA-L
MW639.60 g/mol
LogP9.01
Rot. Bonds24

About [(2R)-2-ethylhexyl] 2-[dibutyl-[2-[(2R)-2-ethylhexoxy]-2-oxoethyl]sulfanylstannyl]sulfanylacetate

[(2R)-2-ethylhexyl] 2-[dibutyl-[2-[(2R)-2-ethylhexoxy]-2-oxoethyl]sulfanylstannyl]sulfanylacetate (PubChem CID 91827006) has the molecular formula C28H56O4S2Sn and a molecular weight of 639.60 g/mol. Its IUPAC name is [(2R)-2-ethylhexyl] 2-[dibutyl-[2-[(2R)-2-ethylhexoxy]-2-oxoethyl]sulfanylstannyl]sulfanylacetate.

Molecular Properties

Compound Name[(2R)-2-ethylhexyl] 2-[dibutyl-[2-[(2R)-2-ethylhexoxy]-2-oxoethyl]sulfanylstannyl]sulfanylacetate
PubChem CID91827006
Molecular FormulaC28H56O4S2Sn
Molecular Weight639.60 g/mol
Exact Mass640.26
IUPAC Name[(2R)-2-ethylhexyl] 2-[dibutyl-[2-[(2R)-2-ethylhexoxy]-2-oxoethyl]sulfanylstannyl]sulfanylacetate
SMILESCCCC[C@@H](CC)COC(=O)CS[Sn](CCCC)(CCCC)SCC(=O)OC[C@H](CC)CCCC
InChIInChI=1S/2C10H20O2S.2C4H9.Sn/c2*1-3-5-6-9(4-2)7-12-10(11)8-13;2*1-3-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-4H2,2H3;/q;;;;+2/p-2/t2*9-;;;/m11.../s1
InChIKeyPRIUALOJYOZZOJ-JDLSWAFFSA-L
XLogP9.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.60
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-2-ethylhexyl] 2-[dibutyl-[2-[(2R)-2-ethylhexoxy]-2-oxoethyl]sulfanylstannyl]sulfanylacetate with MolForge

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Related Compounds

bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
2-ethylhexyl 4-methylpentanoate
CID 134988368
[2-(2-ethylhexoxy)-2-oxoethyl]azanium
CID 163684998
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
2-ethylhexyl 5-methylhexanoate
CID 129117635
2-ethylhexyl 3-hexylundecanoate
CID 23148711
[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586
2-ethylhexan-1-ol;2-ethylhexyl propanoate
CID 143702468
2-ethylhexyl 4-oxopentanoate;propane-1,1-diol
CID 174754292
sodium 2-ethylhexyl 3-oxidoperoxysulfanylpentanoate
CID 20648049
2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethoxy]-2-hydroxyacetate
CID 150485594

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-ethylhexyl] 2-[dibutyl-[2-[(2R)-2-ethylhexoxy]-2-oxoethyl]sulfanylstannyl]sulfanylacetate?
The IUPAC name of [(2R)-2-ethylhexyl] 2-[dibutyl-[2-[(2R)-2-ethylhexoxy]-2-oxoethyl]sulfanylstannyl]sulfanylacetate (CID 91827006) is [(2R)-2-ethylhexyl] 2-[dibutyl-[2-[(2R)-2-ethylhexoxy]-2-oxoethyl]sulfanylstannyl]sulfanylacetate.
What is the SMILES notation for [(2R)-2-ethylhexyl] 2-[dibutyl-[2-[(2R)-2-ethylhexoxy]-2-oxoethyl]sulfanylstannyl]sulfanylacetate?
The canonical SMILES for [(2R)-2-ethylhexyl] 2-[dibutyl-[2-[(2R)-2-ethylhexoxy]-2-oxoethyl]sulfanylstannyl]sulfanylacetate is CCCC[C@@H](CC)COC(=O)CS[Sn](CCCC)(CCCC)SCC(=O)OC[C@H](CC)CCCC.
What is the InChIKey of [(2R)-2-ethylhexyl] 2-[dibutyl-[2-[(2R)-2-ethylhexoxy]-2-oxoethyl]sulfanylstannyl]sulfanylacetate?
The InChIKey is PRIUALOJYOZZOJ-JDLSWAFFSA-L. The full InChI is InChI=1S/2C10H20O2S.2C4H9.Sn/c2*1-3-5-6-9(4-2)7-12-10(11)8-13;2*1-3-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-4H2,2H3;/q;;;;+2/p-2/t2*9-;;;/m11.../s1.
What are the key properties of [(2R)-2-ethylhexyl] 2-[dibutyl-[2-[(2R)-2-ethylhexoxy]-2-oxoethyl]sulfanylstannyl]sulfanylacetate?
[(2R)-2-ethylhexyl] 2-[dibutyl-[2-[(2R)-2-ethylhexoxy]-2-oxoethyl]sulfanylstannyl]sulfanylacetate has a molecular weight of 639.60 g/mol, XLogP of 9.01, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-ethylhexyl] 2-[dibutyl-[2-[(2R)-2-ethylhexoxy]-2-oxoethyl]sulfanylstannyl]sulfanylacetate is sourced from PubChem (CID 91827006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).