bis(antimony(3+));tris(2-sulfanylbutanedioate)

C12H12O12S3Sb2 — CID 159340328

IUPACbis(antimony(3+));tris(2-sulfanylbutanedioate)
SMILESO=C([O-])CC(S)C(=O)[O-].O=C([O-])CC(S)C(=O)[O-].O=C([O-])CC(S)C(=O)[O-].[Sb+3].[Sb+3]
InChIInChI=1S/3C4H6O4S.2Sb/c3*5-3(6)1-2(9)4(7)8;;/h3*2,9H,1H2,(H,5,6)(H,7,8);;/q;;;2*+3/p-6
InChIKeyLGBDBBSEWARDLG-UHFFFAOYSA-H
MW687.94 g/mol
LogP-9.24
Rot. Bonds9

About bis(antimony(3+));tris(2-sulfanylbutanedioate)

bis(antimony(3+));tris(2-sulfanylbutanedioate) (PubChem CID 159340328) has the molecular formula C12H12O12S3Sb2 and a molecular weight of 687.94 g/mol. Its IUPAC name is bis(antimony(3+));tris(2-sulfanylbutanedioate).

Molecular Properties

Compound Namebis(antimony(3+));tris(2-sulfanylbutanedioate)
PubChem CID159340328
Molecular FormulaC12H12O12S3Sb2
Molecular Weight687.94 g/mol
Exact Mass685.76
IUPAC Namebis(antimony(3+));tris(2-sulfanylbutanedioate)
SMILESO=C([O-])CC(S)C(=O)[O-].O=C([O-])CC(S)C(=O)[O-].O=C([O-])CC(S)C(=O)[O-].[Sb+3].[Sb+3]
InChIInChI=1S/3C4H6O4S.2Sb/c3*5-3(6)1-2(9)4(7)8;;/h3*2,9H,1H2,(H,5,6)(H,7,8);;/q;;;2*+3/p-6
InChIKeyLGBDBBSEWARDLG-UHFFFAOYSA-H
XLogP-9.24
TPSA240.78 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.94
LogP ≤ 5-9.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

2-Mercaptosuccinate
CID 5352130
Anthiolimine
CID 72062
Hexalithium;antimony(3+);2-sulfidobutanedioate
CID 11947767
2,2'-Dithiobis[butanedioic acid]
CID 20066279
CID 131877481
CID 131877481
Bis[4,7-dioxo-5,6-bis(sulfanyl)-1,3,2-dioxastibepan-2-yl] 2,3-bis(sulfanyl)butanedioate
CID 129634980
Sodium antimony dimercaptosuccinate
CID 129671731
Lithium 4-[(4,7-dioxo-5-sulfanyl-1,3,2-dioxastibepan-2-yl)oxy]-4-oxo-2-sulfanylbutanoate
CID 129691639
Antimony(3+) 2,3-bis(sulfanyl)butanedioate 2,3-disulfidobutanedioate--2,3-bis(sulfanyl)butanedioic acid (2/1/1/1)
CID 101332025
Antimony sodium thiomalate
CID 129856231
Sodium antimony mercapto-succinate
CID 132276092
2-[Bis(1,2-dicarboxyethylsulfanyl)stibanylsulfanyl]butanedioic acid
CID 15630343

Frequently Asked Questions

What is the IUPAC name of bis(antimony(3+));tris(2-sulfanylbutanedioate)?
The IUPAC name of bis(antimony(3+));tris(2-sulfanylbutanedioate) (CID 159340328) is bis(antimony(3+));tris(2-sulfanylbutanedioate).
What is the SMILES notation for bis(antimony(3+));tris(2-sulfanylbutanedioate)?
The canonical SMILES for bis(antimony(3+));tris(2-sulfanylbutanedioate) is O=C([O-])CC(S)C(=O)[O-].O=C([O-])CC(S)C(=O)[O-].O=C([O-])CC(S)C(=O)[O-].[Sb+3].[Sb+3].
What is the InChIKey of bis(antimony(3+));tris(2-sulfanylbutanedioate)?
The InChIKey is LGBDBBSEWARDLG-UHFFFAOYSA-H. The full InChI is InChI=1S/3C4H6O4S.2Sb/c3*5-3(6)1-2(9)4(7)8;;/h3*2,9H,1H2,(H,5,6)(H,7,8);;/q;;;2*+3/p-6.
What are the key properties of bis(antimony(3+));tris(2-sulfanylbutanedioate)?
bis(antimony(3+));tris(2-sulfanylbutanedioate) has a molecular weight of 687.94 g/mol, XLogP of -9.24, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(antimony(3+));tris(2-sulfanylbutanedioate) is sourced from PubChem (CID 159340328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).