antimony(3+);tris(4-butylsulfanyl-2-(sulfanylmethyl)butanoate)

C27H51O6S6Sb — CID 159711690

IUPACantimony(3+);tris(4-butylsulfanyl-2-(sulfanylmethyl)butanoate)
SMILESCCCCSCCC(CS)C(=O)[O-].CCCCSCCC(CS)C(=O)[O-].CCCCSCCC(CS)C(=O)[O-].[Sb+3]
InChIInChI=1S/3C9H18O2S2.Sb/c3*1-2-3-5-13-6-4-8(7-12)9(10)11;/h3*8,12H,2-7H2,1H3,(H,10,11);/q;;;+3/p-3
InChIKeyMYXNIFZJKLWLCG-UHFFFAOYSA-K
MW785.86 g/mol
LogP3.24
Rot. Bonds24

About antimony(3+);tris(4-butylsulfanyl-2-(sulfanylmethyl)butanoate)

antimony(3+);tris(4-butylsulfanyl-2-(sulfanylmethyl)butanoate) (PubChem CID 159711690) has the molecular formula C27H51O6S6Sb and a molecular weight of 785.86 g/mol. Its IUPAC name is antimony(3+);tris(4-butylsulfanyl-2-(sulfanylmethyl)butanoate).

Molecular Properties

Compound Nameantimony(3+);tris(4-butylsulfanyl-2-(sulfanylmethyl)butanoate)
PubChem CID159711690
Molecular FormulaC27H51O6S6Sb
Molecular Weight785.86 g/mol
Exact Mass784.10
IUPAC Nameantimony(3+);tris(4-butylsulfanyl-2-(sulfanylmethyl)butanoate)
SMILESCCCCSCCC(CS)C(=O)[O-].CCCCSCCC(CS)C(=O)[O-].CCCCSCCC(CS)C(=O)[O-].[Sb+3]
InChIInChI=1S/3C9H18O2S2.Sb/c3*1-2-3-5-13-6-4-8(7-12)9(10)11;/h3*8,12H,2-7H2,1H3,(H,10,11);/q;;;+3/p-3
InChIKeyMYXNIFZJKLWLCG-UHFFFAOYSA-K
XLogP3.24
TPSA120.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.86
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

methyltin(3+);tris(2-(sulfanylmethyl)decanoate)
CID 159739787
octyltin(3+);tris(2-(sulfanylmethyl)decanoate)
CID 160692839
4-ethyl-2-(sulfanylmethyl)octanoate;trimethylstannanylium
CID 88795386
2-amino-4-butylsulfanylbutanamide
CID 63034099
decakis(2-ethylhexanoate);lead(2+);bis(manganese(2+));bis(nickel(2+))
CID 173457056
1-butylsulfanylbutane;sulfanyl 2-ethylbutanoate
CID 174948464
tetrakis(2-ethylhexanoate);tin(4+)
CID 22506300
gallium 2-ethylhexanoate
CID 21118224
CID 21474875
CID 21474875
bis(2-ethylhexanoate);zirconium(2+)
CID 13388286
2-butylnonanoate
CID 20977072
(2S)-2-butyloctanoate
CID 86308644

Frequently Asked Questions

What is the IUPAC name of antimony(3+);tris(4-butylsulfanyl-2-(sulfanylmethyl)butanoate)?
The IUPAC name of antimony(3+);tris(4-butylsulfanyl-2-(sulfanylmethyl)butanoate) (CID 159711690) is antimony(3+);tris(4-butylsulfanyl-2-(sulfanylmethyl)butanoate).
What is the SMILES notation for antimony(3+);tris(4-butylsulfanyl-2-(sulfanylmethyl)butanoate)?
The canonical SMILES for antimony(3+);tris(4-butylsulfanyl-2-(sulfanylmethyl)butanoate) is CCCCSCCC(CS)C(=O)[O-].CCCCSCCC(CS)C(=O)[O-].CCCCSCCC(CS)C(=O)[O-].[Sb+3].
What is the InChIKey of antimony(3+);tris(4-butylsulfanyl-2-(sulfanylmethyl)butanoate)?
The InChIKey is MYXNIFZJKLWLCG-UHFFFAOYSA-K. The full InChI is InChI=1S/3C9H18O2S2.Sb/c3*1-2-3-5-13-6-4-8(7-12)9(10)11;/h3*8,12H,2-7H2,1H3,(H,10,11);/q;;;+3/p-3.
What are the key properties of antimony(3+);tris(4-butylsulfanyl-2-(sulfanylmethyl)butanoate)?
antimony(3+);tris(4-butylsulfanyl-2-(sulfanylmethyl)butanoate) has a molecular weight of 785.86 g/mol, XLogP of 3.24, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for antimony(3+);tris(4-butylsulfanyl-2-(sulfanylmethyl)butanoate) is sourced from PubChem (CID 159711690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).