[didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate

C46H92O4S2Sn — CID 139785475

IUPAC[didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
SMILESCCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(OC(=O)C(CS)CCCCCC(C)C)OC(=O)C(CS)CCCCCC(C)C
InChIInChI=1S/2C12H25.2C11H22O2S.Sn/c2*1-3-5-7-9-11-12-10-8-6-4-2;2*1-9(2)6-4-3-5-7-10(8-14)11(12)13;/h2*1,3-12H2,2H3;2*9-10,14H,3-8H2,1-2H3,(H,12,13);/q;;;;+2/p-2
InChIKeyBNHBSSDCOYKSJD-UHFFFAOYSA-L
MW892.08 g/mol
LogP15.66
Rot. Bonds40

About [didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate

[didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate (PubChem CID 139785475) has the molecular formula C46H92O4S2Sn and a molecular weight of 892.08 g/mol. Its IUPAC name is [didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate.

Molecular Properties

Compound Name[didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
PubChem CID139785475
Molecular FormulaC46H92O4S2Sn
Molecular Weight892.08 g/mol
Exact Mass892.55
IUPAC Name[didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
SMILESCCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(OC(=O)C(CS)CCCCCC(C)C)OC(=O)C(CS)CCCCCC(C)C
InChIInChI=1S/2C12H25.2C11H22O2S.Sn/c2*1-3-5-7-9-11-12-10-8-6-4-2;2*1-9(2)6-4-3-5-7-10(8-14)11(12)13;/h2*1,3-12H2,2H3;2*9-10,14H,3-8H2,1-2H3,(H,12,13);/q;;;;+2/p-2
InChIKeyBNHBSSDCOYKSJD-UHFFFAOYSA-L
XLogP15.66
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.08
LogP ≤ 515.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[dibutyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 140591803
[dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate
CID 139680475
[butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate
CID 139892349
[methyl-bis[2-(sulfanylmethyl)tetradecanoyloxy]stannyl] 2-(sulfanylmethyl)tetradecanoate
CID 139805815
[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
[(2-methyl-4-sulfanylbutanoyl)oxy-dioctylstannyl] 2-methyl-4-sulfanylbutanoate
CID 139785524
2-(sulfanylmethyl)octadecaneperoxoic acid
CID 88848144
[dibutyl-(2-methyl-4-sulfanylbutanoyl)oxystannyl] 2-methyl-4-sulfanylbutanoate
CID 139785453
[butyl-bis[[6-methoxy-2-(sulfanylmethyl)hexanoyl]oxy]stannyl] 6-methoxy-2-(sulfanylmethyl)hexanoate
CID 139668458
16-methylheptadecyl (2S)-2-hexyldecanoate
CID 99121761
7-methyloctyl 2-heptyl-9-methyldecanoate
CID 140636835

Frequently Asked Questions

What is the IUPAC name of [didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate?
The IUPAC name of [didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate (CID 139785475) is [didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate.
What is the SMILES notation for [didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate?
The canonical SMILES for [didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate is CCCCCCCCCCCC[Sn](CCCCCCCCCCCC)(OC(=O)C(CS)CCCCCC(C)C)OC(=O)C(CS)CCCCCC(C)C.
What is the InChIKey of [didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate?
The InChIKey is BNHBSSDCOYKSJD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H25.2C11H22O2S.Sn/c2*1-3-5-7-9-11-12-10-8-6-4-2;2*1-9(2)6-4-3-5-7-10(8-14)11(12)13;/h2*1,3-12H2,2H3;2*9-10,14H,3-8H2,1-2H3,(H,12,13);/q;;;;+2/p-2.
What are the key properties of [didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate?
[didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate has a molecular weight of 892.08 g/mol, XLogP of 15.66, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate is sourced from PubChem (CID 139785475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).