S-[1-[2-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)propyl]-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] 2-methylprop-2-enethioate

C24H38O2S8 — CID 22601958

About S-[1-[2-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)propyl]-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] 2-methylprop-2-enethioate

S-[1-[2-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)propyl]-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] 2-methylprop-2-enethioate (PubChem CID 22601958) has the molecular formula C24H38O2S8 and a molecular weight of 615.10 g/mol. Its IUPAC name is S-[1-[2-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)propyl]-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] 2-methylprop-2-enethioate.

Molecular Properties

• Compound Name: S-[1-[2-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)propyl]-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] 2-methylprop-2-enethioate
• PubChem CID: 22601958
• Molecular Formula: C24H38O2S8
• Molecular Weight: 615.10 g/mol
• Exact Mass: 614.06
• IUPAC Name: S-[1-[2-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)propyl]-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] 2-methylprop-2-enethioate
• SMILES: C=C(C)C(=O)SC(CC)C1CSC(CSCCSCC2SCC(C(CC)SC(=O)C(=C)C)S2)S1
• InChI: InChI=1S/C24H38O2S8/c1-7-17(33-23(25)15(3)4)19-11-29-21(31-19)13-27-9-10-28-14-22-30-12-20(32-22)18(8-2)34-24(26)16(5)6/h17-22H,3,5,7-14H2,1-2,4,6H3
• InChIKey: KBVNPTSRLRZOSV-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 34.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.10
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[1-[2-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)propyl]-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] 2-methylprop-2-enethioate?

The IUPAC name of S-[1-[2-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)propyl]-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] 2-methylprop-2-enethioate (CID 22601958) is S-[1-[2-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)propyl]-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] 2-methylprop-2-enethioate.

What is the SMILES notation for S-[1-[2-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)propyl]-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] 2-methylprop-2-enethioate?

The canonical SMILES for S-[1-[2-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)propyl]-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SC(CC)C1CSC(CSCCSCC2SCC(C(CC)SC(=O)C(=C)C)S2)S1.

What is the InChIKey of S-[1-[2-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)propyl]-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] 2-methylprop-2-enethioate?

The InChIKey is KBVNPTSRLRZOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O2S8/c1-7-17(33-23(25)15(3)4)19-11-29-21(31-19)13-27-9-10-28-14-22-30-12-20(32-22)18(8-2)34-24(26)16(5)6/h17-22H,3,5,7-14H2,1-2,4,6H3.

What are the key properties of S-[1-[2-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)propyl]-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] 2-methylprop-2-enethioate?

S-[1-[2-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)propyl]-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] 2-methylprop-2-enethioate has a molecular weight of 615.10 g/mol, XLogP of 8.03, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-[1-[2-[2-[[4-[1-(2-methylprop-2-enoylsulfanyl)propyl]-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]propyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 22601958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).