S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate

C28H34O4S5 — CID 139719439

About S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate

S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate (PubChem CID 139719439) has the molecular formula C28H34O4S5 and a molecular weight of 594.91 g/mol. Its IUPAC name is S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate.

Molecular Properties

• Compound Name: S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate
• PubChem CID: 139719439
• Molecular Formula: C28H34O4S5
• Molecular Weight: 594.91 g/mol
• Exact Mass: 594.11
• IUPAC Name: S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate
• SMILES: C=C(C)C(=O)SCCOC(C)Sc1ccc(Sc2ccc(SC(C)OCCSC(=O)C(=C)C)cc2)cc1
• InChI: InChI=1S/C28H34O4S5/c1-19(2)27(29)33-17-15-31-21(5)35-23-7-11-25(12-8-23)37-26-13-9-24(10-14-26)36-22(6)32-16-18-34-28(30)20(3)4/h7-14,21-22H,1,3,15-18H2,2,4-6H3
• InChIKey: AVQWMAYSKJRKQR-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 52.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.91
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate?

The IUPAC name of S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate (CID 139719439) is S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate.

What is the SMILES notation for S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate?

The canonical SMILES for S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCCOC(C)Sc1ccc(Sc2ccc(SC(C)OCCSC(=O)C(=C)C)cc2)cc1.

What is the InChIKey of S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate?

The InChIKey is AVQWMAYSKJRKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O4S5/c1-19(2)27(29)33-17-15-31-21(5)35-23-7-11-25(12-8-23)37-26-13-9-24(10-14-26)36-22(6)32-16-18-34-28(30)20(3)4/h7-14,21-22H,1,3,15-18H2,2,4-6H3.

What are the key properties of S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate?

S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate has a molecular weight of 594.91 g/mol, XLogP of 8.42, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[1-[4-[4-[1-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethoxy]ethyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 139719439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).