butyltin(3+);tris(8-methyl-2-methylsulfanylnonanoate)

C37H72O6S3Sn — CID 173292998

IUPACbutyltin(3+);tris(8-methyl-2-methylsulfanylnonanoate)
SMILESCCCC[Sn+3].CSC(CCCCCC(C)C)C(=O)[O-].CSC(CCCCCC(C)C)C(=O)[O-].CSC(CCCCCC(C)C)C(=O)[O-]
InChIInChI=1S/3C11H22O2S.C4H9.Sn/c3*1-9(2)7-5-4-6-8-10(14-3)11(12)13;1-3-4-2;/h3*9-10H,4-8H2,1-3H3,(H,12,13);1,3-4H2,2H3;/q;;;;+3/p-3
InChIKeyBBUOFCDXPBNWSW-UHFFFAOYSA-K
MW827.89 g/mol
LogP7.60
Rot. Bonds26

About butyltin(3+);tris(8-methyl-2-methylsulfanylnonanoate)

butyltin(3+);tris(8-methyl-2-methylsulfanylnonanoate) (PubChem CID 173292998) has the molecular formula C37H72O6S3Sn and a molecular weight of 827.89 g/mol. Its IUPAC name is butyltin(3+);tris(8-methyl-2-methylsulfanylnonanoate).

Molecular Properties

Compound Namebutyltin(3+);tris(8-methyl-2-methylsulfanylnonanoate)
PubChem CID173292998
Molecular FormulaC37H72O6S3Sn
Molecular Weight827.89 g/mol
Exact Mass828.35
IUPAC Namebutyltin(3+);tris(8-methyl-2-methylsulfanylnonanoate)
SMILESCCCC[Sn+3].CSC(CCCCCC(C)C)C(=O)[O-].CSC(CCCCCC(C)C)C(=O)[O-].CSC(CCCCCC(C)C)C(=O)[O-]
InChIInChI=1S/3C11H22O2S.C4H9.Sn/c3*1-9(2)7-5-4-6-8-10(14-3)11(12)13;1-3-4-2;/h3*9-10H,4-8H2,1-3H3,(H,12,13);1,3-4H2,2H3;/q;;;;+3/p-3
InChIKeyBBUOFCDXPBNWSW-UHFFFAOYSA-K
XLogP7.60
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.89
LogP ≤ 57.60
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

bis(butyltin(3+));tetrakis(8-methyl-2-sulfanylnonanoate);sulfide
CID 23056139
3-methylsulfanyldecan-2-one
CID 13111915
bismuth tris(2-(6-methylheptylsulfanyl)propanoate)
CID 158810509
bismuth tris(2-(8-methylnonylsulfanyl)propanoate)
CID 159996734
tris(8-methylnonanethioate);octyltin(3+)
CID 160873202
2-methylnonadecane;propan-2-one
CID 141405407
azane;2-methyloctadecane
CID 175414560
antimony(3+);decanoate;bis(6-methylheptanoate)
CID 20517200
(2S,3S)-2-azaniumyl-3-hydroxynonanoate
CID 7356892
2,3-dioctadecylbutanedioate
CID 21183582
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859
tris(2-hydroxy-8-methylnonanoate);methyltin(3+)
CID 161250669

Frequently Asked Questions

What is the IUPAC name of butyltin(3+);tris(8-methyl-2-methylsulfanylnonanoate)?
The IUPAC name of butyltin(3+);tris(8-methyl-2-methylsulfanylnonanoate) (CID 173292998) is butyltin(3+);tris(8-methyl-2-methylsulfanylnonanoate).
What is the SMILES notation for butyltin(3+);tris(8-methyl-2-methylsulfanylnonanoate)?
The canonical SMILES for butyltin(3+);tris(8-methyl-2-methylsulfanylnonanoate) is CCCC[Sn+3].CSC(CCCCCC(C)C)C(=O)[O-].CSC(CCCCCC(C)C)C(=O)[O-].CSC(CCCCCC(C)C)C(=O)[O-].
What is the InChIKey of butyltin(3+);tris(8-methyl-2-methylsulfanylnonanoate)?
The InChIKey is BBUOFCDXPBNWSW-UHFFFAOYSA-K. The full InChI is InChI=1S/3C11H22O2S.C4H9.Sn/c3*1-9(2)7-5-4-6-8-10(14-3)11(12)13;1-3-4-2;/h3*9-10H,4-8H2,1-3H3,(H,12,13);1,3-4H2,2H3;/q;;;;+3/p-3.
What are the key properties of butyltin(3+);tris(8-methyl-2-methylsulfanylnonanoate)?
butyltin(3+);tris(8-methyl-2-methylsulfanylnonanoate) has a molecular weight of 827.89 g/mol, XLogP of 7.60, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyltin(3+);tris(8-methyl-2-methylsulfanylnonanoate) is sourced from PubChem (CID 173292998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).