[dodecyl-bis[(2-hexylsulfanylacetyl)oxy]stannyl] 2-hexylsulfanylacetate

C36H70O6S3Sn — CID 139892339

IUPAC[dodecyl-bis[(2-hexylsulfanylacetyl)oxy]stannyl] 2-hexylsulfanylacetate
SMILESCCCCCCCCCCCC[Sn](OC(=O)CSCCCCCC)(OC(=O)CSCCCCCC)OC(=O)CSCCCCCC
InChIInChI=1S/C12H25.3C8H16O2S.Sn/c1-3-5-7-9-11-12-10-8-6-4-2;3*1-2-3-4-5-6-11-7-8(9)10;/h1,3-12H2,2H3;3*2-7H2,1H3,(H,9,10);/q;;;;+3/p-3
InChIKeyRROZBYRQULXBOJ-UHFFFAOYSA-K
MW813.86 g/mol
LogP11.42
Rot. Bonds35

About [dodecyl-bis[(2-hexylsulfanylacetyl)oxy]stannyl] 2-hexylsulfanylacetate

[dodecyl-bis[(2-hexylsulfanylacetyl)oxy]stannyl] 2-hexylsulfanylacetate (PubChem CID 139892339) has the molecular formula C36H70O6S3Sn and a molecular weight of 813.86 g/mol. Its IUPAC name is [dodecyl-bis[(2-hexylsulfanylacetyl)oxy]stannyl] 2-hexylsulfanylacetate.

Molecular Properties

Compound Name[dodecyl-bis[(2-hexylsulfanylacetyl)oxy]stannyl] 2-hexylsulfanylacetate
PubChem CID139892339
Molecular FormulaC36H70O6S3Sn
Molecular Weight813.86 g/mol
Exact Mass814.34
IUPAC Name[dodecyl-bis[(2-hexylsulfanylacetyl)oxy]stannyl] 2-hexylsulfanylacetate
SMILESCCCCCCCCCCCC[Sn](OC(=O)CSCCCCCC)(OC(=O)CSCCCCCC)OC(=O)CSCCCCCC
InChIInChI=1S/C12H25.3C8H16O2S.Sn/c1-3-5-7-9-11-12-10-8-6-4-2;3*1-2-3-4-5-6-11-7-8(9)10;/h1,3-12H2,2H3;3*2-7H2,1H3,(H,9,10);/q;;;;+3/p-3
InChIKeyRROZBYRQULXBOJ-UHFFFAOYSA-K
XLogP11.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.86
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[butyl-bis[(2-octylsulfanylacetyl)oxy]stannyl] 2-octylsulfanylacetate
CID 139668459
[(2-hexylsulfanylacetyl)oxy-dioctylstannyl] 2-hexylsulfanylacetate
CID 139892414
tris[(2-hexadecylsulfanylacetyl)oxy]stannyl 2-hexadecylsulfanylacetate
CID 139725694
[(2-butylsulfanylacetyl)oxy-didodecylstannyl] 2-butylsulfanylacetate
CID 139785520
[di(dodecanoyloxy)-hexylstannyl] dodecanoate
CID 141110881
[octyl-di(pentanoyloxy)stannyl] pentanoate
CID 71337905
methyl 2-hexylsulfanylacetate
CID 12820437
[di(butanoyloxy)-dodecylstannyl] butanoate
CID 139676665
6-bromohexyl 2-tetradecylsulfanylacetate
CID 177036222
[(2-methylsulfanylacetyl)oxy-dioctylstannyl] 2-methylsulfanylacetate
CID 139785507
2-(6-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
CID 121219812

Frequently Asked Questions

What is the IUPAC name of [dodecyl-bis[(2-hexylsulfanylacetyl)oxy]stannyl] 2-hexylsulfanylacetate?
The IUPAC name of [dodecyl-bis[(2-hexylsulfanylacetyl)oxy]stannyl] 2-hexylsulfanylacetate (CID 139892339) is [dodecyl-bis[(2-hexylsulfanylacetyl)oxy]stannyl] 2-hexylsulfanylacetate.
What is the SMILES notation for [dodecyl-bis[(2-hexylsulfanylacetyl)oxy]stannyl] 2-hexylsulfanylacetate?
The canonical SMILES for [dodecyl-bis[(2-hexylsulfanylacetyl)oxy]stannyl] 2-hexylsulfanylacetate is CCCCCCCCCCCC[Sn](OC(=O)CSCCCCCC)(OC(=O)CSCCCCCC)OC(=O)CSCCCCCC.
What is the InChIKey of [dodecyl-bis[(2-hexylsulfanylacetyl)oxy]stannyl] 2-hexylsulfanylacetate?
The InChIKey is RROZBYRQULXBOJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H25.3C8H16O2S.Sn/c1-3-5-7-9-11-12-10-8-6-4-2;3*1-2-3-4-5-6-11-7-8(9)10;/h1,3-12H2,2H3;3*2-7H2,1H3,(H,9,10);/q;;;;+3/p-3.
What are the key properties of [dodecyl-bis[(2-hexylsulfanylacetyl)oxy]stannyl] 2-hexylsulfanylacetate?
[dodecyl-bis[(2-hexylsulfanylacetyl)oxy]stannyl] 2-hexylsulfanylacetate has a molecular weight of 813.86 g/mol, XLogP of 11.42, 35 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [dodecyl-bis[(2-hexylsulfanylacetyl)oxy]stannyl] 2-hexylsulfanylacetate is sourced from PubChem (CID 139892339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).