dizinc bis(2,3-dihydroxy-2-(2-sulfanylethyl)butanedioate)

C12H16O12S2Zn2 — CID 161154654

IUPACdizinc bis(2,3-dihydroxy-2-(2-sulfanylethyl)butanedioate)
SMILESO=C([O-])C(O)C(O)(CCS)C(=O)[O-].O=C([O-])C(O)C(O)(CCS)C(=O)[O-].[Zn+2].[Zn+2]
InChIInChI=1S/2C6H10O6S.2Zn/c2*7-3(4(8)9)6(12,1-2-13)5(10)11;;/h2*3,7,12-13H,1-2H2,(H,8,9)(H,10,11);;/q;;2*+2/p-4
InChIKeyUPDFZVZBMBSRGF-UHFFFAOYSA-J
MW547.16 g/mol
LogP-8.21
Rot. Bonds10

About dizinc bis(2,3-dihydroxy-2-(2-sulfanylethyl)butanedioate)

dizinc bis(2,3-dihydroxy-2-(2-sulfanylethyl)butanedioate) (PubChem CID 161154654) has the molecular formula C12H16O12S2Zn2 and a molecular weight of 547.16 g/mol. Its IUPAC name is dizinc bis(2,3-dihydroxy-2-(2-sulfanylethyl)butanedioate).

Molecular Properties

Compound Namedizinc bis(2,3-dihydroxy-2-(2-sulfanylethyl)butanedioate)
PubChem CID161154654
Molecular FormulaC12H16O12S2Zn2
Molecular Weight547.16 g/mol
Exact Mass543.87
IUPAC Namedizinc bis(2,3-dihydroxy-2-(2-sulfanylethyl)butanedioate)
SMILESO=C([O-])C(O)C(O)(CCS)C(=O)[O-].O=C([O-])C(O)C(O)(CCS)C(=O)[O-].[Zn+2].[Zn+2]
InChIInChI=1S/2C6H10O6S.2Zn/c2*7-3(4(8)9)6(12,1-2-13)5(10)11;;/h2*3,7,12-13H,1-2H2,(H,8,9)(H,10,11);;/q;;2*+2/p-4
InChIKeyUPDFZVZBMBSRGF-UHFFFAOYSA-J
XLogP-8.21
TPSA241.44 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500547.16
LogP ≤ 5-8.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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

tripotassium;(1S,2S)-1,2-dihydroxypropane-1,2,3-tricarboxylate
CID 71587862
dicopper;2-aminoacetate;1,2-dihydroxypropane-1,2,3-tricarboxylate
CID 173124553
calcium 3-carboxy-2,3-dihydroxypentanedioate
CID 170914892
tripotassium;1,2-dihydroxyethane-1,1,2-tricarboxylate
CID 155943519
2-hydroxy-4-methylpentane-1,2,3-tricarboxylate
CID 22362002
2-[carboxy(hydroxy)methyl]-2-hydroxybutanedioate
CID 4093067
calcium 2,2,3-trihydroxypentanedioate
CID 18704349
disodium;2-(carboxymethyl)-3-chloro-2-hydroxybutanedioate
CID 88717294
zinc 2-hydroxypropanedioate
CID 20549630
2-methyl-2-(2-sulfanylethyl)propanedioic acid
CID 87653761
3,3,3-trifluoro-2-hydroxypropanoate
CID 22644142
(2S)-3,3,3-trifluoro-2-hydroxypropanoate
CID 7457722

Frequently Asked Questions

What is the IUPAC name of dizinc bis(2,3-dihydroxy-2-(2-sulfanylethyl)butanedioate)?
The IUPAC name of dizinc bis(2,3-dihydroxy-2-(2-sulfanylethyl)butanedioate) (CID 161154654) is dizinc bis(2,3-dihydroxy-2-(2-sulfanylethyl)butanedioate).
What is the SMILES notation for dizinc bis(2,3-dihydroxy-2-(2-sulfanylethyl)butanedioate)?
The canonical SMILES for dizinc bis(2,3-dihydroxy-2-(2-sulfanylethyl)butanedioate) is O=C([O-])C(O)C(O)(CCS)C(=O)[O-].O=C([O-])C(O)C(O)(CCS)C(=O)[O-].[Zn+2].[Zn+2].
What is the InChIKey of dizinc bis(2,3-dihydroxy-2-(2-sulfanylethyl)butanedioate)?
The InChIKey is UPDFZVZBMBSRGF-UHFFFAOYSA-J. The full InChI is InChI=1S/2C6H10O6S.2Zn/c2*7-3(4(8)9)6(12,1-2-13)5(10)11;;/h2*3,7,12-13H,1-2H2,(H,8,9)(H,10,11);;/q;;2*+2/p-4.
What are the key properties of dizinc bis(2,3-dihydroxy-2-(2-sulfanylethyl)butanedioate)?
dizinc bis(2,3-dihydroxy-2-(2-sulfanylethyl)butanedioate) has a molecular weight of 547.16 g/mol, XLogP of -8.21, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc bis(2,3-dihydroxy-2-(2-sulfanylethyl)butanedioate) is sourced from PubChem (CID 161154654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).