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

C21H32O2S8 — CID 22601933

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

S-[[2-[1-[1-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate (PubChem CID 22601933) has the molecular formula C21H32O2S8 and a molecular weight of 573.02 g/mol. Its IUPAC name is S-[[2-[1-[1-[4-(2-methylprop-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-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
• PubChem CID: 22601933
• Molecular Formula: C21H32O2S8
• Molecular Weight: 573.02 g/mol
• Exact Mass: 572.02
• IUPAC Name: S-[[2-[1-[1-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
• SMILES: C=C(C)C(=O)SCC1CSC(C(C)SCSC(C)C2SCC(CSC(=O)C(=C)C)S2)S1
• InChI: InChI=1S/C21H32O2S8/c1-12(2)18(22)24-7-16-9-26-20(30-16)14(5)28-11-29-15(6)21-27-10-17(31-21)8-25-19(23)13(3)4/h14-17,20-21H,1,3,7-11H2,2,4-6H3
• InChIKey: LWMUFXJOMHWYNW-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 34.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.02
LogP ≤ 5	7.21
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-(2-methylprop-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-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate (CID 22601933) is S-[[2-[1-[1-[4-(2-methylprop-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-(2-methylprop-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-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCC1CSC(C(C)SCSC(C)C2SCC(CSC(=O)C(=C)C)S2)S1.

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

The InChIKey is LWMUFXJOMHWYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2S8/c1-12(2)18(22)24-7-16-9-26-20(30-16)14(5)28-11-29-15(6)21-27-10-17(31-21)8-25-19(23)13(3)4/h14-17,20-21H,1,3,7-11H2,2,4-6H3.

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

S-[[2-[1-[1-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate has a molecular weight of 573.02 g/mol, XLogP of 7.21, 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-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 22601933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).