[butyl-bis[(2-ethyl-2-sulfanyloctanoyl)oxy]stannyl] 2-ethyl-2-sulfanyloctanoate

C34H66O6S3Sn — CID 139836559

IUPAC[butyl-bis[(2-ethyl-2-sulfanyloctanoyl)oxy]stannyl] 2-ethyl-2-sulfanyloctanoate
SMILESCCCCCCC(S)(CC)C(=O)O[Sn](CCCC)(OC(=O)C(S)(CC)CCCCCC)OC(=O)C(S)(CC)CCCCCC
InChIInChI=1S/3C10H20O2S.C4H9.Sn/c3*1-3-5-6-7-8-10(13,4-2)9(11)12;1-3-4-2;/h3*13H,3-8H2,1-2H3,(H,11,12);1,3-4H2,2H3;/q;;;;+3/p-3
InChIKeyKXAKENNYBLQHNZ-UHFFFAOYSA-K
MW785.81 g/mol
LogP10.50
Rot. Bonds27

About [butyl-bis[(2-ethyl-2-sulfanyloctanoyl)oxy]stannyl] 2-ethyl-2-sulfanyloctanoate

[butyl-bis[(2-ethyl-2-sulfanyloctanoyl)oxy]stannyl] 2-ethyl-2-sulfanyloctanoate (PubChem CID 139836559) has the molecular formula C34H66O6S3Sn and a molecular weight of 785.81 g/mol. Its IUPAC name is [butyl-bis[(2-ethyl-2-sulfanyloctanoyl)oxy]stannyl] 2-ethyl-2-sulfanyloctanoate.

Molecular Properties

Compound Name[butyl-bis[(2-ethyl-2-sulfanyloctanoyl)oxy]stannyl] 2-ethyl-2-sulfanyloctanoate
PubChem CID139836559
Molecular FormulaC34H66O6S3Sn
Molecular Weight785.81 g/mol
Exact Mass786.30
IUPAC Name[butyl-bis[(2-ethyl-2-sulfanyloctanoyl)oxy]stannyl] 2-ethyl-2-sulfanyloctanoate
SMILESCCCCCCC(S)(CC)C(=O)O[Sn](CCCC)(OC(=O)C(S)(CC)CCCCCC)OC(=O)C(S)(CC)CCCCCC
InChIInChI=1S/3C10H20O2S.C4H9.Sn/c3*1-3-5-6-7-8-10(13,4-2)9(11)12;1-3-4-2;/h3*13H,3-8H2,1-2H3,(H,11,12);1,3-4H2,2H3;/q;;;;+3/p-3
InChIKeyKXAKENNYBLQHNZ-UHFFFAOYSA-K
XLogP10.50
TPSA78.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.81
LogP ≤ 510.50
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

[dibutyl-(2-octadecyl-2-sulfanylicosanoyl)oxystannyl] 2-octadecyl-2-sulfanylicosanoate
CID 139697711
2-ethyl-2-sulfanyltetradecanoic acid
CID 19798964
2-ethyl-2-sulfanyloctanoic acid
CID 18926729
[dibutyl-[2-hydroxy-2-(2-sulfanylethyl)dodecanoyl]oxystannyl] 2-hydroxy-2-(2-sulfanylethyl)dodecanoate
CID 139785479
[di(dodecanoyloxy)-hexylstannyl] dodecanoate
CID 141110881
[octyl-di(pentanoyloxy)stannyl] pentanoate
CID 71337905
[di(butanoyloxy)-dodecylstannyl] butanoate
CID 139676665
dibutyltin(2+);bis(2-ethyl-2-sulfanyloctanoate)
CID 18926728
2-(methoxymethyl)-2-sulfanylnonadecanoic acid
CID 172685453
1,4-dihydroxybutyl 2-octyl-2-sulfanyldecanoate;stannane
CID 173453102
[butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate
CID 139892349
methyl 2-methyl-2-sulfanylnonadecanoate
CID 88720330

Frequently Asked Questions

What is the IUPAC name of [butyl-bis[(2-ethyl-2-sulfanyloctanoyl)oxy]stannyl] 2-ethyl-2-sulfanyloctanoate?
The IUPAC name of [butyl-bis[(2-ethyl-2-sulfanyloctanoyl)oxy]stannyl] 2-ethyl-2-sulfanyloctanoate (CID 139836559) is [butyl-bis[(2-ethyl-2-sulfanyloctanoyl)oxy]stannyl] 2-ethyl-2-sulfanyloctanoate.
What is the SMILES notation for [butyl-bis[(2-ethyl-2-sulfanyloctanoyl)oxy]stannyl] 2-ethyl-2-sulfanyloctanoate?
The canonical SMILES for [butyl-bis[(2-ethyl-2-sulfanyloctanoyl)oxy]stannyl] 2-ethyl-2-sulfanyloctanoate is CCCCCCC(S)(CC)C(=O)O[Sn](CCCC)(OC(=O)C(S)(CC)CCCCCC)OC(=O)C(S)(CC)CCCCCC.
What is the InChIKey of [butyl-bis[(2-ethyl-2-sulfanyloctanoyl)oxy]stannyl] 2-ethyl-2-sulfanyloctanoate?
The InChIKey is KXAKENNYBLQHNZ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H20O2S.C4H9.Sn/c3*1-3-5-6-7-8-10(13,4-2)9(11)12;1-3-4-2;/h3*13H,3-8H2,1-2H3,(H,11,12);1,3-4H2,2H3;/q;;;;+3/p-3.
What are the key properties of [butyl-bis[(2-ethyl-2-sulfanyloctanoyl)oxy]stannyl] 2-ethyl-2-sulfanyloctanoate?
[butyl-bis[(2-ethyl-2-sulfanyloctanoyl)oxy]stannyl] 2-ethyl-2-sulfanyloctanoate has a molecular weight of 785.81 g/mol, XLogP of 10.50, 27 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl-bis[(2-ethyl-2-sulfanyloctanoyl)oxy]stannyl] 2-ethyl-2-sulfanyloctanoate is sourced from PubChem (CID 139836559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).