[2-[3-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]propyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate

C19H28O4S4 — CID 22602313

About [2-[3-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]propyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate

[2-[3-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]propyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate (PubChem CID 22602313) has the molecular formula C19H28O4S4 and a molecular weight of 448.70 g/mol. Its IUPAC name is [2-[3-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]propyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[3-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]propyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate
• PubChem CID: 22602313
• Molecular Formula: C19H28O4S4
• Molecular Weight: 448.70 g/mol
• Exact Mass: 448.09
• IUPAC Name: [2-[3-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]propyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC1CSC(CCCC2SCC(COC(=O)C(=C)C)S2)S1
• InChI: InChI=1S/C19H28O4S4/c1-12(2)18(20)22-8-14-10-24-16(26-14)6-5-7-17-25-11-15(27-17)9-23-19(21)13(3)4/h14-17H,1,3,5-11H2,2,4H3
• InChIKey: ZCUCRCCVCAYXIW-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 52.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.70
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]propyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate?

The IUPAC name of [2-[3-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]propyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate (CID 22602313) is [2-[3-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]propyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate.

What is the SMILES notation for [2-[3-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]propyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate?

The canonical SMILES for [2-[3-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]propyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CSC(CCCC2SCC(COC(=O)C(=C)C)S2)S1.

What is the InChIKey of [2-[3-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]propyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate?

The InChIKey is ZCUCRCCVCAYXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4S4/c1-12(2)18(20)22-8-14-10-24-16(26-14)6-5-7-17-25-11-15(27-17)9-23-19(21)13(3)4/h14-17H,1,3,5-11H2,2,4H3.

What are the key properties of [2-[3-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]propyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate?

[2-[3-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]propyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate has a molecular weight of 448.70 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]propyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 22602313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).