[butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate

C31H60O6S3Sn — CID 139892349

IUPAC[butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate
SMILESCCCCCCC(CS)C(=O)O[Sn](CCCC)(OC(=O)C(CS)CCCCCC)OC(=O)C(CS)CCCCCC
InChIInChI=1S/3C9H18O2S.C4H9.Sn/c3*1-2-3-4-5-6-8(7-12)9(10)11;1-3-4-2;/h3*8,12H,2-7H2,1H3,(H,10,11);1,3-4H2,2H3;/q;;;;+3/p-3
InChIKeyMDOSPVAVEBHPJP-UHFFFAOYSA-K
MW743.73 g/mol
LogP8.90
Rot. Bonds27

About [butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate

[butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate (PubChem CID 139892349) has the molecular formula C31H60O6S3Sn and a molecular weight of 743.73 g/mol. Its IUPAC name is [butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate.

Molecular Properties

Compound Name[butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate
PubChem CID139892349
Molecular FormulaC31H60O6S3Sn
Molecular Weight743.73 g/mol
Exact Mass744.26
IUPAC Name[butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate
SMILESCCCCCCC(CS)C(=O)O[Sn](CCCC)(OC(=O)C(CS)CCCCCC)OC(=O)C(CS)CCCCCC
InChIInChI=1S/3C9H18O2S.C4H9.Sn/c3*1-2-3-4-5-6-8(7-12)9(10)11;1-3-4-2;/h3*8,12H,2-7H2,1H3,(H,10,11);1,3-4H2,2H3;/q;;;;+3/p-3
InChIKeyMDOSPVAVEBHPJP-UHFFFAOYSA-K
XLogP8.90
TPSA78.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.73
LogP ≤ 58.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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[[6-methoxy-2-(sulfanylmethyl)hexanoyl]oxy]stannyl] 6-methoxy-2-(sulfanylmethyl)hexanoate
CID 139668458
[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
[bis(2-ethylhexanoyloxy)-octylstannyl] 2-ethylhexanoate
CID 139864420
[dibutyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 140591803
[didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 139785475
[(3-butoxy-3-oxopropyl)-bis[[8-methyl-2-(sulfanylmethyl)nonanoyl]oxy]stannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 139683700
2-(sulfanylmethyl)octadecaneperoxoic acid
CID 88848144
[dibutyl-[2-(2-sulfanylethyl)octanoyloxy]stannyl] 2-(2-sulfanylethyl)octanoate
CID 139680475
9,11-dipentylnonadecan-10-one
CID 174915946
22,24-di(henicosyl)pentatetracontan-23-one
CID 174350862
11,13-diheptyltricosan-12-one
CID 175328104

Frequently Asked Questions

What is the IUPAC name of [butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate?
The IUPAC name of [butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate (CID 139892349) is [butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate.
What is the SMILES notation for [butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate?
The canonical SMILES for [butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate is CCCCCCC(CS)C(=O)O[Sn](CCCC)(OC(=O)C(CS)CCCCCC)OC(=O)C(CS)CCCCCC.
What is the InChIKey of [butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate?
The InChIKey is MDOSPVAVEBHPJP-UHFFFAOYSA-K. The full InChI is InChI=1S/3C9H18O2S.C4H9.Sn/c3*1-2-3-4-5-6-8(7-12)9(10)11;1-3-4-2;/h3*8,12H,2-7H2,1H3,(H,10,11);1,3-4H2,2H3;/q;;;;+3/p-3.
What are the key properties of [butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate?
[butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate has a molecular weight of 743.73 g/mol, XLogP of 8.90, 27 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate is sourced from PubChem (CID 139892349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).