[butyl-bis[[6-methoxy-2-(sulfanylmethyl)hexanoyl]oxy]stannyl] 6-methoxy-2-(sulfanylmethyl)hexanoate

C28H54O9S3Sn — CID 139668458

IUPAC[butyl-bis[[6-methoxy-2-(sulfanylmethyl)hexanoyl]oxy]stannyl] 6-methoxy-2-(sulfanylmethyl)hexanoate
SMILESCCCC[Sn](OC(=O)C(CS)CCCCOC)(OC(=O)C(CS)CCCCOC)OC(=O)C(CS)CCCCOC
InChIInChI=1S/3C8H16O3S.C4H9.Sn/c3*1-11-5-3-2-4-7(6-12)8(9)10;1-3-4-2;/h3*7,12H,2-6H2,1H3,(H,9,10);1,3-4H2,2H3;/q;;;;+3/p-3
InChIKeyLLIBVDRNHISOQI-UHFFFAOYSA-K
MW749.64 g/mol
LogP5.44
Rot. Bonds27

About [butyl-bis[[6-methoxy-2-(sulfanylmethyl)hexanoyl]oxy]stannyl] 6-methoxy-2-(sulfanylmethyl)hexanoate

[butyl-bis[[6-methoxy-2-(sulfanylmethyl)hexanoyl]oxy]stannyl] 6-methoxy-2-(sulfanylmethyl)hexanoate (PubChem CID 139668458) has the molecular formula C28H54O9S3Sn and a molecular weight of 749.64 g/mol. Its IUPAC name is [butyl-bis[[6-methoxy-2-(sulfanylmethyl)hexanoyl]oxy]stannyl] 6-methoxy-2-(sulfanylmethyl)hexanoate.

Molecular Properties

Compound Name[butyl-bis[[6-methoxy-2-(sulfanylmethyl)hexanoyl]oxy]stannyl] 6-methoxy-2-(sulfanylmethyl)hexanoate
PubChem CID139668458
Molecular FormulaC28H54O9S3Sn
Molecular Weight749.64 g/mol
Exact Mass750.20
IUPAC Name[butyl-bis[[6-methoxy-2-(sulfanylmethyl)hexanoyl]oxy]stannyl] 6-methoxy-2-(sulfanylmethyl)hexanoate
SMILESCCCC[Sn](OC(=O)C(CS)CCCCOC)(OC(=O)C(CS)CCCCOC)OC(=O)C(CS)CCCCOC
InChIInChI=1S/3C8H16O3S.C4H9.Sn/c3*1-11-5-3-2-4-7(6-12)8(9)10;1-3-4-2;/h3*7,12H,2-6H2,1H3,(H,9,10);1,3-4H2,2H3;/q;;;;+3/p-3
InChIKeyLLIBVDRNHISOQI-UHFFFAOYSA-K
XLogP5.44
TPSA106.59 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.64
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

[butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate
CID 139892349
[bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]-(3-octoxy-3-oxopropyl)stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 139683681
[(3-butoxy-3-oxopropyl)-bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 139683700
[dibutyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 140591803
[methyl-bis[2-(sulfanylmethyl)tetradecanoyloxy]stannyl] 2-(sulfanylmethyl)tetradecanoate
CID 139805815
[bis(2-ethylhexanoyloxy)-octylstannyl] 2-ethylhexanoate
CID 139864420
[didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 139785475
2-(sulfanylmethyl)octadecaneperoxoic acid
CID 88848144
[dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate
CID 139680475
decyl 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]octanoate
CID 174785591
tributylstannyl (2S)-2-ethylhexanoate
CID 99771012
sodium 6-methoxy-2-propylhexanoate
CID 59946152

Frequently Asked Questions

What is the IUPAC name of [butyl-bis[[6-methoxy-2-(sulfanylmethyl)hexanoyl]oxy]stannyl] 6-methoxy-2-(sulfanylmethyl)hexanoate?
The IUPAC name of [butyl-bis[[6-methoxy-2-(sulfanylmethyl)hexanoyl]oxy]stannyl] 6-methoxy-2-(sulfanylmethyl)hexanoate (CID 139668458) is [butyl-bis[[6-methoxy-2-(sulfanylmethyl)hexanoyl]oxy]stannyl] 6-methoxy-2-(sulfanylmethyl)hexanoate.
What is the SMILES notation for [butyl-bis[[6-methoxy-2-(sulfanylmethyl)hexanoyl]oxy]stannyl] 6-methoxy-2-(sulfanylmethyl)hexanoate?
The canonical SMILES for [butyl-bis[[6-methoxy-2-(sulfanylmethyl)hexanoyl]oxy]stannyl] 6-methoxy-2-(sulfanylmethyl)hexanoate is CCCC[Sn](OC(=O)C(CS)CCCCOC)(OC(=O)C(CS)CCCCOC)OC(=O)C(CS)CCCCOC.
What is the InChIKey of [butyl-bis[[6-methoxy-2-(sulfanylmethyl)hexanoyl]oxy]stannyl] 6-methoxy-2-(sulfanylmethyl)hexanoate?
The InChIKey is LLIBVDRNHISOQI-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H16O3S.C4H9.Sn/c3*1-11-5-3-2-4-7(6-12)8(9)10;1-3-4-2;/h3*7,12H,2-6H2,1H3,(H,9,10);1,3-4H2,2H3;/q;;;;+3/p-3.
What are the key properties of [butyl-bis[[6-methoxy-2-(sulfanylmethyl)hexanoyl]oxy]stannyl] 6-methoxy-2-(sulfanylmethyl)hexanoate?
[butyl-bis[[6-methoxy-2-(sulfanylmethyl)hexanoyl]oxy]stannyl] 6-methoxy-2-(sulfanylmethyl)hexanoate has a molecular weight of 749.64 g/mol, XLogP of 5.44, 27 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl-bis[[6-methoxy-2-(sulfanylmethyl)hexanoyl]oxy]stannyl] 6-methoxy-2-(sulfanylmethyl)hexanoate is sourced from PubChem (CID 139668458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).