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

C18H26O2S6 — CID 22601991

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

S-[[2-[2-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate (PubChem CID 22601991) has the molecular formula C18H26O2S6 and a molecular weight of 466.81 g/mol. Its IUPAC name is S-[[2-[2-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate.

Molecular Properties

• Compound Name: S-[[2-[2-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
• PubChem CID: 22601991
• Molecular Formula: C18H26O2S6
• Molecular Weight: 466.81 g/mol
• Exact Mass: 466.03
• IUPAC Name: S-[[2-[2-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
• SMILES: C=C(C)C(=O)SCC1CSC(CCC2SCC(CSC(=O)C(=C)C)S2)S1
• InChI: InChI=1S/C18H26O2S6/c1-11(2)17(19)23-9-13-7-21-15(25-13)5-6-16-22-8-14(26-16)10-24-18(20)12(3)4/h13-16H,1,3,5-10H2,2,4H3
• InChIKey: ZPWAFUBBXCWFHI-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 34.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.81
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of S-[[2-[2-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate (CID 22601991) is S-[[2-[2-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate.

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

The canonical SMILES for S-[[2-[2-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCC1CSC(CCC2SCC(CSC(=O)C(=C)C)S2)S1.

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

The InChIKey is ZPWAFUBBXCWFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2S6/c1-11(2)17(19)23-9-13-7-21-15(25-13)5-6-16-22-8-14(26-16)10-24-18(20)12(3)4/h13-16H,1,3,5-10H2,2,4H3.

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

S-[[2-[2-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate has a molecular weight of 466.81 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[2-[2-[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 22601991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).