S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate

C19H28O2S8 — CID 22602181

About S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate

S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (PubChem CID 22602181) has the molecular formula C19H28O2S8 and a molecular weight of 544.97 g/mol. Its IUPAC name is S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.

Molecular Properties

• Compound Name: S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
• PubChem CID: 22602181
• Molecular Formula: C19H28O2S8
• Molecular Weight: 544.97 g/mol
• Exact Mass: 543.99
• IUPAC Name: S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
• SMILES: C=CC(=O)SCC1CSC(CSCC(C)SCC2SCC(CSC(=O)C=C)S2)S1
• InChI: InChI=1S/C19H28O2S8/c1-4-16(20)24-7-14-9-26-18(28-14)11-22-6-13(3)23-12-19-27-10-15(29-19)8-25-17(21)5-2/h4-5,13-15,18-19H,1-2,6-12H2,3H3
• InChIKey: LTSJPCQHOCWHHE-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 34.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.97
LogP ≤ 5	6.08
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-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate?

The IUPAC name of S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate (CID 22602181) is S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate.

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

The canonical SMILES for S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1CSC(CSCC(C)SCC2SCC(CSC(=O)C=C)S2)S1.

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

The InChIKey is LTSJPCQHOCWHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2S8/c1-4-16(20)24-7-14-9-26-18(28-14)11-22-6-13(3)23-12-19-27-10-15(29-19)8-25-17(21)5-2/h4-5,13-15,18-19H,1-2,6-12H2,3H3.

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

S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate has a molecular weight of 544.97 g/mol, XLogP of 6.08, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[2-[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 22602181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).