S-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate

C22H30O2S8 — CID 141049417

About S-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate

S-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate (PubChem CID 141049417) has the molecular formula C22H30O2S8 and a molecular weight of 583.02 g/mol. Its IUPAC name is S-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate.

Molecular Properties

• Compound Name: S-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
• PubChem CID: 141049417
• Molecular Formula: C22H30O2S8
• Molecular Weight: 583.02 g/mol
• Exact Mass: 582.00
• IUPAC Name: S-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate
• SMILES: C=CC(=O)SCC1=CSC(CSCCCCCCSCC2SC=C(CSC(=O)C=C)S2)S1
• InChI: InChI=1S/C22H30O2S8/c1-3-19(23)27-11-17-13-29-21(31-17)15-25-9-7-5-6-8-10-26-16-22-30-14-18(32-22)12-28-20(24)4-2/h3-4,13-14,21-22H,1-2,5-12,15-16H2
• InChIKey: JNEBIWFHOLNCJG-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 34.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.02
LogP ≤ 5	8.20
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-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?

The IUPAC name of S-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate (CID 141049417) is S-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate.

What is the SMILES notation for S-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?

The canonical SMILES for S-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate is C=CC(=O)SCC1=CSC(CSCCCCCCSCC2SC=C(CSC(=O)C=C)S2)S1.

What is the InChIKey of S-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?

The InChIKey is JNEBIWFHOLNCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S8/c1-3-19(23)27-11-17-13-29-21(31-17)15-25-9-7-5-6-8-10-26-16-22-30-14-18(32-22)12-28-20(24)4-2/h3-4,13-14,21-22H,1-2,5-12,15-16H2.

What are the key properties of S-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate?

S-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate has a molecular weight of 583.02 g/mol, XLogP of 8.20, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[2-[6-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiol-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiol-4-yl]methyl] prop-2-enethioate is sourced from PubChem (CID 141049417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).