zinc;3-oxo-3-[3-(3-sulfidopropanoyloxy)-2,2-bis(3-sulfidopropanoyloxymethyl)propoxy]propane-1-thiolate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate

C34H52O16S8Zn-2 — CID 158456148

About zinc;3-oxo-3-[3-(3-sulfidopropanoyloxy)-2,2-bis(3-sulfidopropanoyloxymethyl)propoxy]propane-1-thiolate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate

zinc;3-oxo-3-[3-(3-sulfidopropanoyloxy)-2,2-bis(3-sulfidopropanoyloxymethyl)propoxy]propane-1-thiolate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate (PubChem CID 158456148) has the molecular formula C34H52O16S8Zn-2 and a molecular weight of 1038.70 g/mol. Its IUPAC name is zinc;3-oxo-3-[3-(3-sulfidopropanoyloxy)-2,2-bis(3-sulfidopropanoyloxymethyl)propoxy]propane-1-thiolate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate.

Molecular Properties

• Compound Name: zinc;3-oxo-3-[3-(3-sulfidopropanoyloxy)-2,2-bis(3-sulfidopropanoyloxymethyl)propoxy]propane-1-thiolate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
• PubChem CID: 158456148
• Molecular Formula: C34H52O16S8Zn-2
• Molecular Weight: 1038.70 g/mol
• Exact Mass: 1036.03
• IUPAC Name: zinc;3-oxo-3-[3-(3-sulfidopropanoyloxy)-2,2-bis(3-sulfidopropanoyloxymethyl)propoxy]propane-1-thiolate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
• SMILES: O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS.O=C(CC[S-])OCC(COC(=O)CC[S-])(COC(=O)CC[S-])COC(=O)CC[S-].[Zn+2]
• InChI: InChI=1S/2C17H28O8S4.Zn/c2*18-13(1-5-26)22-9-17(10-23-14(19)2-6-27,11-24-15(20)3-7-28)12-25-16(21)4-8-29;/h2*26-29H,1-12H2;/q;;+2/p-4
• InChIKey: HEPBDTAMUWYEKX-UHFFFAOYSA-J
• XLogP: 1.32
• TPSA: 210.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.70
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;3-oxo-3-[3-(3-sulfidopropanoyloxy)-2,2-bis(3-sulfidopropanoyloxymethyl)propoxy]propane-1-thiolate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate?

The IUPAC name of zinc;3-oxo-3-[3-(3-sulfidopropanoyloxy)-2,2-bis(3-sulfidopropanoyloxymethyl)propoxy]propane-1-thiolate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate (CID 158456148) is zinc;3-oxo-3-[3-(3-sulfidopropanoyloxy)-2,2-bis(3-sulfidopropanoyloxymethyl)propoxy]propane-1-thiolate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate.

What is the SMILES notation for zinc;3-oxo-3-[3-(3-sulfidopropanoyloxy)-2,2-bis(3-sulfidopropanoyloxymethyl)propoxy]propane-1-thiolate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate?

The canonical SMILES for zinc;3-oxo-3-[3-(3-sulfidopropanoyloxy)-2,2-bis(3-sulfidopropanoyloxymethyl)propoxy]propane-1-thiolate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate is O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS.O=C(CC[S-])OCC(COC(=O)CC[S-])(COC(=O)CC[S-])COC(=O)CC[S-].[Zn+2].

What is the InChIKey of zinc;3-oxo-3-[3-(3-sulfidopropanoyloxy)-2,2-bis(3-sulfidopropanoyloxymethyl)propoxy]propane-1-thiolate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate?

The InChIKey is HEPBDTAMUWYEKX-UHFFFAOYSA-J. The full InChI is InChI=1S/2C17H28O8S4.Zn/c2*18-13(1-5-26)22-9-17(10-23-14(19)2-6-27,11-24-15(20)3-7-28)12-25-16(21)4-8-29;/h2*26-29H,1-12H2;/q;;+2/p-4.

What are the key properties of zinc;3-oxo-3-[3-(3-sulfidopropanoyloxy)-2,2-bis(3-sulfidopropanoyloxymethyl)propoxy]propane-1-thiolate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate?

zinc;3-oxo-3-[3-(3-sulfidopropanoyloxy)-2,2-bis(3-sulfidopropanoyloxymethyl)propoxy]propane-1-thiolate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate has a molecular weight of 1038.70 g/mol, XLogP of 1.32, 32 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;3-oxo-3-[3-(3-sulfidopropanoyloxy)-2,2-bis(3-sulfidopropanoyloxymethyl)propoxy]propane-1-thiolate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate is sourced from PubChem (CID 158456148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).