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

C26H34O2S8 — CID 87796490

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

S-[[2-[[4-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]-methylsulfanylmethyl]phenyl]-methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate (PubChem CID 87796490) has the molecular formula C26H34O2S8 and a molecular weight of 635.09 g/mol. Its IUPAC name is S-[[2-[[4-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]-methylsulfanylmethyl]phenyl]-methylsulfanylmethyl]-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]-methylsulfanylmethyl]phenyl]-methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
• PubChem CID: 87796490
• Molecular Formula: C26H34O2S8
• Molecular Weight: 635.09 g/mol
• Exact Mass: 634.03
• IUPAC Name: S-[[2-[[4-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]-methylsulfanylmethyl]phenyl]-methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
• SMILES: C=C(C)C(=O)SCC1CSC(C(SC)c2ccc(C(SC)C3SCC(CSC(=O)C(=C)C)S3)cc2)S1
• InChI: InChI=1S/C26H34O2S8/c1-15(2)23(27)31-11-19-13-33-25(35-19)21(29-5)17-7-9-18(10-8-17)22(30-6)26-34-14-20(36-26)12-32-24(28)16(3)4/h7-10,19-22,25-26H,1,3,11-14H2,2,4-6H3
• InChIKey: UDLDQEKHDHDOJO-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 34.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.09
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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]-methylsulfanylmethyl]phenyl]-methylsulfanylmethyl]-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]-methylsulfanylmethyl]phenyl]-methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate (CID 87796490) is S-[[2-[[4-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]-methylsulfanylmethyl]phenyl]-methylsulfanylmethyl]-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]-methylsulfanylmethyl]phenyl]-methylsulfanylmethyl]-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]-methylsulfanylmethyl]phenyl]-methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCC1CSC(C(SC)c2ccc(C(SC)C3SCC(CSC(=O)C(=C)C)S3)cc2)S1.

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

The InChIKey is UDLDQEKHDHDOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2S8/c1-15(2)23(27)31-11-19-13-33-25(35-19)21(29-5)17-7-9-18(10-8-17)22(30-6)26-34-14-20(36-26)12-32-24(28)16(3)4/h7-10,19-22,25-26H,1,3,11-14H2,2,4-6H3.

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

S-[[2-[[4-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]-methylsulfanylmethyl]phenyl]-methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate has a molecular weight of 635.09 g/mol, XLogP of 8.52, 12 rotatable bonds, 0 hydrogen bond donors, and 10 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]-methylsulfanylmethyl]phenyl]-methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 87796490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).