tris(2-benzyl-3-sulfanylpropanoate);butyltin(3+)

C34H42O6S3Sn — CID 159298072

IUPACtris(2-benzyl-3-sulfanylpropanoate);butyltin(3+)
SMILESCCCC[Sn+3].O=C([O-])C(CS)Cc1ccccc1.O=C([O-])C(CS)Cc1ccccc1.O=C([O-])C(CS)Cc1ccccc1
InChIInChI=1S/3C10H12O2S.C4H9.Sn/c3*11-10(12)9(7-13)6-8-4-2-1-3-5-8;1-3-4-2;/h3*1-5,9,13H,6-7H2,(H,11,12);1,3-4H2,2H3;/q;;;;+3/p-3
InChIKeyLAZDLLVVLXLISH-UHFFFAOYSA-K
MW761.62 g/mol
LogP2.95
Rot. Bonds14

About tris(2-benzyl-3-sulfanylpropanoate);butyltin(3+)

tris(2-benzyl-3-sulfanylpropanoate);butyltin(3+) (PubChem CID 159298072) has the molecular formula C34H42O6S3Sn and a molecular weight of 761.62 g/mol. Its IUPAC name is tris(2-benzyl-3-sulfanylpropanoate);butyltin(3+).

Molecular Properties

Compound Nametris(2-benzyl-3-sulfanylpropanoate);butyltin(3+)
PubChem CID159298072
Molecular FormulaC34H42O6S3Sn
Molecular Weight761.62 g/mol
Exact Mass762.12
IUPAC Nametris(2-benzyl-3-sulfanylpropanoate);butyltin(3+)
SMILESCCCC[Sn+3].O=C([O-])C(CS)Cc1ccccc1.O=C([O-])C(CS)Cc1ccccc1.O=C([O-])C(CS)Cc1ccccc1
InChIInChI=1S/3C10H12O2S.C4H9.Sn/c3*11-10(12)9(7-13)6-8-4-2-1-3-5-8;1-3-4-2;/h3*1-5,9,13H,6-7H2,(H,11,12);1,3-4H2,2H3;/q;;;;+3/p-3
InChIKeyLAZDLLVVLXLISH-UHFFFAOYSA-K
XLogP2.95
TPSA120.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500761.62
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 160692839
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2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
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sodium 2-benzyl-6-methyl-4-oxoheptanoate
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N-benzyl-N-butyl-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanamide
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3-benzylhexan-2-one
CID 12816361
(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid
CID 88752303
2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate
CID 91928942
2-benzyl-4-hexyl-4-methyldodecanoic acid
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3-benzyl-2-(trimethylazaniumyl)octanoate
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sodium;(2S)-2-amino-3-phenylpropanoate;decanoic acid
CID 89052494

Frequently Asked Questions

What is the IUPAC name of tris(2-benzyl-3-sulfanylpropanoate);butyltin(3+)?
The IUPAC name of tris(2-benzyl-3-sulfanylpropanoate);butyltin(3+) (CID 159298072) is tris(2-benzyl-3-sulfanylpropanoate);butyltin(3+).
What is the SMILES notation for tris(2-benzyl-3-sulfanylpropanoate);butyltin(3+)?
The canonical SMILES for tris(2-benzyl-3-sulfanylpropanoate);butyltin(3+) is CCCC[Sn+3].O=C([O-])C(CS)Cc1ccccc1.O=C([O-])C(CS)Cc1ccccc1.O=C([O-])C(CS)Cc1ccccc1.
What is the InChIKey of tris(2-benzyl-3-sulfanylpropanoate);butyltin(3+)?
The InChIKey is LAZDLLVVLXLISH-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H12O2S.C4H9.Sn/c3*11-10(12)9(7-13)6-8-4-2-1-3-5-8;1-3-4-2;/h3*1-5,9,13H,6-7H2,(H,11,12);1,3-4H2,2H3;/q;;;;+3/p-3.
What are the key properties of tris(2-benzyl-3-sulfanylpropanoate);butyltin(3+)?
tris(2-benzyl-3-sulfanylpropanoate);butyltin(3+) has a molecular weight of 761.62 g/mol, XLogP of 2.95, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-benzyl-3-sulfanylpropanoate);butyltin(3+) is sourced from PubChem (CID 159298072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).