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

C22H28O4S7 — CID 22601966

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

[2-[[4-[[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-3-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate (PubChem CID 22601966) has the molecular formula C22H28O4S7 and a molecular weight of 580.93 g/mol. Its IUPAC name is [2-[[4-[[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-3-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[[4-[[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-3-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate
• PubChem CID: 22601966
• Molecular Formula: C22H28O4S7
• Molecular Weight: 580.93 g/mol
• Exact Mass: 580.00
• IUPAC Name: [2-[[4-[[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-3-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC1CSC(CSc2cscc2SCC2SCC(COC(=O)C(=C)C)S2)S1
• InChI: InChI=1S/C22H28O4S7/c1-13(2)21(23)25-5-15-7-30-19(32-15)11-28-17-9-27-10-18(17)29-12-20-31-8-16(33-20)6-26-22(24)14(3)4/h9-10,15-16,19-20H,1,3,5-8,11-12H2,2,4H3
• InChIKey: ANDQBRUQCBXNTE-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 52.60 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.93
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[[4-[[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-3-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate (CID 22601966) is [2-[[4-[[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-3-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate.

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

The canonical SMILES for [2-[[4-[[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-3-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CSC(CSc2cscc2SCC2SCC(COC(=O)C(=C)C)S2)S1.

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

The InChIKey is ANDQBRUQCBXNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4S7/c1-13(2)21(23)25-5-15-7-30-19(32-15)11-28-17-9-27-10-18(17)29-12-20-31-8-16(33-20)6-26-22(24)14(3)4/h9-10,15-16,19-20H,1,3,5-8,11-12H2,2,4H3.

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

[2-[[4-[[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-3-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate has a molecular weight of 580.93 g/mol, XLogP of 6.52, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-3-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 22601966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).