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

C24H30O2S8 — CID 22602081

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

S-[[2-[[3-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]phenyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate (PubChem CID 22602081) has the molecular formula C24H30O2S8 and a molecular weight of 607.04 g/mol. Its IUPAC name is S-[[2-[[3-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]phenyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate.

Molecular Properties

• Compound Name: S-[[2-[[3-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]phenyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
• PubChem CID: 22602081
• Molecular Formula: C24H30O2S8
• Molecular Weight: 607.04 g/mol
• Exact Mass: 606.00
• IUPAC Name: S-[[2-[[3-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]phenyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
• SMILES: C=C(C)C(=O)SCC1CSC(CSc2cccc(SCC3SCC(CSC(=O)C(=C)C)S3)c2)S1
• InChI: InChI=1S/C24H30O2S8/c1-15(2)23(25)31-11-19-9-29-21(33-19)13-27-17-6-5-7-18(8-17)28-14-22-30-10-20(34-22)12-32-24(26)16(3)4/h5-8,19-22H,1,3,9-14H2,2,4H3
• InChIKey: GPTZUVDTKMKNCF-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 34.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.04
LogP ≤ 5	7.89
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-[[3-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]phenyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate?

The IUPAC name of S-[[2-[[3-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]phenyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate (CID 22602081) is S-[[2-[[3-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]phenyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate.

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

The canonical SMILES for S-[[2-[[3-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]phenyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCC1CSC(CSc2cccc(SCC3SCC(CSC(=O)C(=C)C)S3)c2)S1.

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

The InChIKey is GPTZUVDTKMKNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O2S8/c1-15(2)23(25)31-11-19-9-29-21(33-19)13-27-17-6-5-7-18(8-17)28-14-22-30-10-20(34-22)12-32-24(26)16(3)4/h5-8,19-22H,1,3,9-14H2,2,4H3.

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

S-[[2-[[3-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]phenyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate has a molecular weight of 607.04 g/mol, XLogP of 7.89, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[2-[[3-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]phenyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 22602081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).