[butyl-bis[(2-octylsulfanylacetyl)oxy]stannyl] 2-octylsulfanylacetate

C34H66O6S3Sn — CID 139668459

IUPAC[butyl-bis[(2-octylsulfanylacetyl)oxy]stannyl] 2-octylsulfanylacetate
SMILESCCCCCCCCSCC(=O)O[Sn](CCCC)(OC(=O)CSCCCCCCCC)OC(=O)CSCCCCCCCC
InChIInChI=1S/3C10H20O2S.C4H9.Sn/c3*1-2-3-4-5-6-7-8-13-9-10(11)12;1-3-4-2;/h3*2-9H2,1H3,(H,11,12);1,3-4H2,2H3;/q;;;;+3/p-3
InChIKeyZUSPUVLQZAKOMX-UHFFFAOYSA-K
MW785.81 g/mol
LogP10.64
Rot. Bonds33

About [butyl-bis[(2-octylsulfanylacetyl)oxy]stannyl] 2-octylsulfanylacetate

[butyl-bis[(2-octylsulfanylacetyl)oxy]stannyl] 2-octylsulfanylacetate (PubChem CID 139668459) has the molecular formula C34H66O6S3Sn and a molecular weight of 785.81 g/mol. Its IUPAC name is [butyl-bis[(2-octylsulfanylacetyl)oxy]stannyl] 2-octylsulfanylacetate.

Molecular Properties

Compound Name[butyl-bis[(2-octylsulfanylacetyl)oxy]stannyl] 2-octylsulfanylacetate
PubChem CID139668459
Molecular FormulaC34H66O6S3Sn
Molecular Weight785.81 g/mol
Exact Mass786.30
IUPAC Name[butyl-bis[(2-octylsulfanylacetyl)oxy]stannyl] 2-octylsulfanylacetate
SMILESCCCCCCCCSCC(=O)O[Sn](CCCC)(OC(=O)CSCCCCCCCC)OC(=O)CSCCCCCCCC
InChIInChI=1S/3C10H20O2S.C4H9.Sn/c3*1-2-3-4-5-6-7-8-13-9-10(11)12;1-3-4-2;/h3*2-9H2,1H3,(H,11,12);1,3-4H2,2H3;/q;;;;+3/p-3
InChIKeyZUSPUVLQZAKOMX-UHFFFAOYSA-K
XLogP10.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.81
LogP ≤ 510.64
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

[dodecyl-bis[(2-hexylsulfanylacetyl)oxy]stannyl] 2-hexylsulfanylacetate
CID 139892339
tris[(2-hexadecylsulfanylacetyl)oxy]stannyl 2-hexadecylsulfanylacetate
CID 139725694
[(2-hexylsulfanylacetyl)oxy-dioctylstannyl] 2-hexylsulfanylacetate
CID 139892414
[(2-butylsulfanylacetyl)oxy-didodecylstannyl] 2-butylsulfanylacetate
CID 139785520
methyl 2-hexylsulfanylacetate
CID 12820437
[octyl-di(pentanoyloxy)stannyl] pentanoate
CID 71337905
[di(dodecanoyloxy)-hexylstannyl] dodecanoate
CID 141110881
[di(butanoyloxy)-dodecylstannyl] butanoate
CID 139676665
6-bromohexyl 2-tetradecylsulfanylacetate
CID 177036222
2-(6-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
CID 121219812
tetrakis(2-decylsulfanylacetate);tin(4+)
CID 162242326

Frequently Asked Questions

What is the IUPAC name of [butyl-bis[(2-octylsulfanylacetyl)oxy]stannyl] 2-octylsulfanylacetate?
The IUPAC name of [butyl-bis[(2-octylsulfanylacetyl)oxy]stannyl] 2-octylsulfanylacetate (CID 139668459) is [butyl-bis[(2-octylsulfanylacetyl)oxy]stannyl] 2-octylsulfanylacetate.
What is the SMILES notation for [butyl-bis[(2-octylsulfanylacetyl)oxy]stannyl] 2-octylsulfanylacetate?
The canonical SMILES for [butyl-bis[(2-octylsulfanylacetyl)oxy]stannyl] 2-octylsulfanylacetate is CCCCCCCCSCC(=O)O[Sn](CCCC)(OC(=O)CSCCCCCCCC)OC(=O)CSCCCCCCCC.
What is the InChIKey of [butyl-bis[(2-octylsulfanylacetyl)oxy]stannyl] 2-octylsulfanylacetate?
The InChIKey is ZUSPUVLQZAKOMX-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H20O2S.C4H9.Sn/c3*1-2-3-4-5-6-7-8-13-9-10(11)12;1-3-4-2;/h3*2-9H2,1H3,(H,11,12);1,3-4H2,2H3;/q;;;;+3/p-3.
What are the key properties of [butyl-bis[(2-octylsulfanylacetyl)oxy]stannyl] 2-octylsulfanylacetate?
[butyl-bis[(2-octylsulfanylacetyl)oxy]stannyl] 2-octylsulfanylacetate has a molecular weight of 785.81 g/mol, XLogP of 10.64, 33 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl-bis[(2-octylsulfanylacetyl)oxy]stannyl] 2-octylsulfanylacetate is sourced from PubChem (CID 139668459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).