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

C20H30O2S8 — CID 22601934

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

S-[[2-[1-[1-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate (PubChem CID 22601934) has the molecular formula C20H30O2S8 and a molecular weight of 558.99 g/mol. Its IUPAC name is S-[[2-[1-[1-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate.

Molecular Properties

• Compound Name: S-[[2-[1-[1-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
• PubChem CID: 22601934
• Molecular Formula: C20H30O2S8
• Molecular Weight: 558.99 g/mol
• Exact Mass: 558.00
• IUPAC Name: S-[[2-[1-[1-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
• SMILES: C=CC(=O)SCC1CSC(C(C)SCSC(C)C2SCC(CSC(=O)C(=C)C)S2)S1
• InChI: InChI=1S/C20H30O2S8/c1-6-17(21)23-7-15-9-25-19(29-15)13(4)27-11-28-14(5)20-26-10-16(30-20)8-24-18(22)12(2)3/h6,13-16,19-20H,1-2,7-11H2,3-5H3
• InChIKey: VHIXGSFKZJRBSS-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 34.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.99
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[1-[1-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate?

The IUPAC name of S-[[2-[1-[1-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate (CID 22601934) is S-[[2-[1-[1-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate.

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

The canonical SMILES for S-[[2-[1-[1-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate is C=CC(=O)SCC1CSC(C(C)SCSC(C)C2SCC(CSC(=O)C(=C)C)S2)S1.

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

The InChIKey is VHIXGSFKZJRBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2S8/c1-6-17(21)23-7-15-9-25-19(29-15)13(4)27-11-28-14(5)20-26-10-16(30-20)8-24-18(22)12(2)3/h6,13-16,19-20H,1-2,7-11H2,3-5H3.

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

S-[[2-[1-[1-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate has a molecular weight of 558.99 g/mol, XLogP of 6.82, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[2-[1-[1-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 22601934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).