S-[[2-[4-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate

C20H24O2S7 — CID 22602261

About S-[[2-[4-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate

S-[[2-[4-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate (PubChem CID 22602261) has the molecular formula C20H24O2S7 and a molecular weight of 520.88 g/mol. Its IUPAC name is S-[[2-[4-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate.

Molecular Properties

• Compound Name: S-[[2-[4-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
• PubChem CID: 22602261
• Molecular Formula: C20H24O2S7
• Molecular Weight: 520.88 g/mol
• Exact Mass: 519.98
• IUPAC Name: S-[[2-[4-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
• SMILES: C=C(C)C(=O)SCC1CSC(c2cscc2C2SCC(CSC(=O)C(=C)C)S2)S1
• InChI: InChI=1S/C20H24O2S7/c1-11(2)17(21)24-5-13-7-26-19(28-13)15-9-23-10-16(15)20-27-8-14(29-20)6-25-18(22)12(3)4/h9-10,13-14,19-20H,1,3,5-8H2,2,4H3
• InChIKey: CVZVRQOWITWHJE-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 34.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.88
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[[2-[4-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate?

The IUPAC name of S-[[2-[4-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate (CID 22602261) is S-[[2-[4-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate.

What is the SMILES notation for S-[[2-[4-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate?

The canonical SMILES for S-[[2-[4-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCC1CSC(c2cscc2C2SCC(CSC(=O)C(=C)C)S2)S1.

What is the InChIKey of S-[[2-[4-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate?

The InChIKey is CVZVRQOWITWHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2S7/c1-11(2)17(21)24-5-13-7-26-19(28-13)15-9-23-10-16(15)20-27-8-14(29-20)6-25-18(22)12(3)4/h9-10,13-14,19-20H,1,3,5-8H2,2,4H3.

What are the key properties of S-[[2-[4-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate?

S-[[2-[4-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate has a molecular weight of 520.88 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[2-[4-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 22602261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).