[3-(3-sulfanylprop-2-enoyloxy)-2,2-bis(3-sulfanylprop-2-enoyloxymethyl)propyl] 3-sulfanylprop-2-enoate

C17H20O8S4 — CID 141022171

About [3-(3-sulfanylprop-2-enoyloxy)-2,2-bis(3-sulfanylprop-2-enoyloxymethyl)propyl] 3-sulfanylprop-2-enoate

[3-(3-sulfanylprop-2-enoyloxy)-2,2-bis(3-sulfanylprop-2-enoyloxymethyl)propyl] 3-sulfanylprop-2-enoate (PubChem CID 141022171) has the molecular formula C17H20O8S4 and a molecular weight of 480.61 g/mol. Its IUPAC name is [3-(3-sulfanylprop-2-enoyloxy)-2,2-bis(3-sulfanylprop-2-enoyloxymethyl)propyl] 3-sulfanylprop-2-enoate.

Molecular Properties

• Compound Name: [3-(3-sulfanylprop-2-enoyloxy)-2,2-bis(3-sulfanylprop-2-enoyloxymethyl)propyl] 3-sulfanylprop-2-enoate
• PubChem CID: 141022171
• Molecular Formula: C17H20O8S4
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.00
• IUPAC Name: [3-(3-sulfanylprop-2-enoyloxy)-2,2-bis(3-sulfanylprop-2-enoyloxymethyl)propyl] 3-sulfanylprop-2-enoate
• SMILES: O=C(C=CS)OCC(COC(=O)C=CS)(COC(=O)C=CS)COC(=O)C=CS
• InChI: InChI=1S/C17H20O8S4/c18-13(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/h1-8,26-29H,9-12H2
• InChIKey: QXNJLJLPNIAWBW-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 105.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(3-sulfanylprop-2-enoyloxy)-2,2-bis(3-sulfanylprop-2-enoyloxymethyl)propyl] 3-sulfanylprop-2-enoate?

The IUPAC name of [3-(3-sulfanylprop-2-enoyloxy)-2,2-bis(3-sulfanylprop-2-enoyloxymethyl)propyl] 3-sulfanylprop-2-enoate (CID 141022171) is [3-(3-sulfanylprop-2-enoyloxy)-2,2-bis(3-sulfanylprop-2-enoyloxymethyl)propyl] 3-sulfanylprop-2-enoate.

What is the SMILES notation for [3-(3-sulfanylprop-2-enoyloxy)-2,2-bis(3-sulfanylprop-2-enoyloxymethyl)propyl] 3-sulfanylprop-2-enoate?

The canonical SMILES for [3-(3-sulfanylprop-2-enoyloxy)-2,2-bis(3-sulfanylprop-2-enoyloxymethyl)propyl] 3-sulfanylprop-2-enoate is O=C(C=CS)OCC(COC(=O)C=CS)(COC(=O)C=CS)COC(=O)C=CS.

What is the InChIKey of [3-(3-sulfanylprop-2-enoyloxy)-2,2-bis(3-sulfanylprop-2-enoyloxymethyl)propyl] 3-sulfanylprop-2-enoate?

The InChIKey is QXNJLJLPNIAWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O8S4/c18-13(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/h1-8,26-29H,9-12H2.

What are the key properties of [3-(3-sulfanylprop-2-enoyloxy)-2,2-bis(3-sulfanylprop-2-enoyloxymethyl)propyl] 3-sulfanylprop-2-enoate?

[3-(3-sulfanylprop-2-enoyloxy)-2,2-bis(3-sulfanylprop-2-enoyloxymethyl)propyl] 3-sulfanylprop-2-enoate has a molecular weight of 480.61 g/mol, XLogP of 1.92, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-sulfanylprop-2-enoyloxy)-2,2-bis(3-sulfanylprop-2-enoyloxymethyl)propyl] 3-sulfanylprop-2-enoate is sourced from PubChem (CID 141022171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).