zinc 2-(dithiocarboxyamino)pentanedioic acid

C6H9NO4S2Zn+2 — CID 54603841

IUPACzinc 2-(dithiocarboxyamino)pentanedioic acid
SMILESO=C(O)CCC(NC(=S)S)C(=O)O.[Zn+2]
InChIInChI=1S/C6H9NO4S2.Zn/c8-4(9)2-1-3(5(10)11)7-6(12)13;/h3H,1-2H2,(H,8,9)(H,10,11)(H2,7,12,13);/q;+2
InChIKeySPOJNCSPIYQSKZ-UHFFFAOYSA-N
MW288.67 g/mol
LogP0.11
Rot. Bonds5

About zinc 2-(dithiocarboxyamino)pentanedioic acid

zinc 2-(dithiocarboxyamino)pentanedioic acid (PubChem CID 54603841) has the molecular formula C6H9NO4S2Zn+2 and a molecular weight of 288.67 g/mol. Its IUPAC name is zinc 2-(dithiocarboxyamino)pentanedioic acid.

Molecular Properties

Compound Namezinc 2-(dithiocarboxyamino)pentanedioic acid
PubChem CID54603841
Molecular FormulaC6H9NO4S2Zn+2
Molecular Weight288.67 g/mol
Exact Mass286.93
IUPAC Namezinc 2-(dithiocarboxyamino)pentanedioic acid
SMILESO=C(O)CCC(NC(=S)S)C(=O)O.[Zn+2]
InChIInChI=1S/C6H9NO4S2.Zn/c8-4(9)2-1-3(5(10)11)7-6(12)13;/h3H,1-2H2,(H,8,9)(H,10,11)(H2,7,12,13);/q;+2
InChIKeySPOJNCSPIYQSKZ-UHFFFAOYSA-N
XLogP0.11
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.67
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze zinc 2-(dithiocarboxyamino)pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(dithiocarboxyamino)butanedioic acid
CID 3033625
2-(dithiocarboxyamino)-4-methylsulfanylbutanoic acid
CID 71572902
(2R)-2-acetamidopentanedioic acid
CID 161394708
(2S)-2-(carbamoylamino)pentanedioic acid;copper
CID 159494539
(2S)-2-(carbamoylamino)pentanedioic acid;zinc
CID 174598695
2-(propanoylamino)pentanedioic acid
CID 10436353
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
(2S)-2-(carbamoylamino)pentanedioic acid;hydrate
CID 141207509
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
sodium;(2S)-2-acetamidopentanedioic acid;hydride
CID 174759802
(2S)-2-(prop-1-en-2-ylamino)pentanedioic acid
CID 89274220
(2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid
CID 90258281

Frequently Asked Questions

What is the IUPAC name of zinc 2-(dithiocarboxyamino)pentanedioic acid?
The IUPAC name of zinc 2-(dithiocarboxyamino)pentanedioic acid (CID 54603841) is zinc 2-(dithiocarboxyamino)pentanedioic acid.
What is the SMILES notation for zinc 2-(dithiocarboxyamino)pentanedioic acid?
The canonical SMILES for zinc 2-(dithiocarboxyamino)pentanedioic acid is O=C(O)CCC(NC(=S)S)C(=O)O.[Zn+2].
What is the InChIKey of zinc 2-(dithiocarboxyamino)pentanedioic acid?
The InChIKey is SPOJNCSPIYQSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4S2.Zn/c8-4(9)2-1-3(5(10)11)7-6(12)13;/h3H,1-2H2,(H,8,9)(H,10,11)(H2,7,12,13);/q;+2.
What are the key properties of zinc 2-(dithiocarboxyamino)pentanedioic acid?
zinc 2-(dithiocarboxyamino)pentanedioic acid has a molecular weight of 288.67 g/mol, XLogP of 0.11, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2-(dithiocarboxyamino)pentanedioic acid is sourced from PubChem (CID 54603841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).