2-[2-[4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]phenyl]sulfinylphenyl]sulfanylethylsulfanyl]ethyl 2-methylprop-2-enoate

C28H34O5S5 — CID 89252570

About 2-[2-[4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]phenyl]sulfinylphenyl]sulfanylethylsulfanyl]ethyl 2-methylprop-2-enoate

2-[2-[4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]phenyl]sulfinylphenyl]sulfanylethylsulfanyl]ethyl 2-methylprop-2-enoate (PubChem CID 89252570) has the molecular formula C28H34O5S5 and a molecular weight of 610.91 g/mol. Its IUPAC name is 2-[2-[4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]phenyl]sulfinylphenyl]sulfanylethylsulfanyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]phenyl]sulfinylphenyl]sulfanylethylsulfanyl]ethyl 2-methylprop-2-enoate
• PubChem CID: 89252570
• Molecular Formula: C28H34O5S5
• Molecular Weight: 610.91 g/mol
• Exact Mass: 610.10
• IUPAC Name: 2-[2-[4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]phenyl]sulfinylphenyl]sulfanylethylsulfanyl]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCSCCSc1ccc(S(=O)c2ccc(SCCSCCOC(=O)C(=C)C)cc2)cc1
• InChI: InChI=1S/C28H34O5S5/c1-21(2)27(29)32-13-15-34-17-19-36-23-5-9-25(10-6-23)38(31)26-11-7-24(8-12-26)37-20-18-35-16-14-33-28(30)22(3)4/h5-12H,1,3,13-20H2,2,4H3
• InChIKey: JRHLAJXCXSBDTM-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 69.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.91
LogP ≤ 5	6.74
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]phenyl]sulfinylphenyl]sulfanylethylsulfanyl]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[2-[4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]phenyl]sulfinylphenyl]sulfanylethylsulfanyl]ethyl 2-methylprop-2-enoate (CID 89252570) is 2-[2-[4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]phenyl]sulfinylphenyl]sulfanylethylsulfanyl]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[2-[4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]phenyl]sulfinylphenyl]sulfanylethylsulfanyl]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[2-[4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]phenyl]sulfinylphenyl]sulfanylethylsulfanyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCSCCSc1ccc(S(=O)c2ccc(SCCSCCOC(=O)C(=C)C)cc2)cc1.

What is the InChIKey of 2-[2-[4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]phenyl]sulfinylphenyl]sulfanylethylsulfanyl]ethyl 2-methylprop-2-enoate?

The InChIKey is JRHLAJXCXSBDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O5S5/c1-21(2)27(29)32-13-15-34-17-19-36-23-5-9-25(10-6-23)38(31)26-11-7-24(8-12-26)37-20-18-35-16-14-33-28(30)22(3)4/h5-12H,1,3,13-20H2,2,4H3.

What are the key properties of 2-[2-[4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]phenyl]sulfinylphenyl]sulfanylethylsulfanyl]ethyl 2-methylprop-2-enoate?

2-[2-[4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]phenyl]sulfinylphenyl]sulfanylethylsulfanyl]ethyl 2-methylprop-2-enoate has a molecular weight of 610.91 g/mol, XLogP of 6.74, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]phenyl]sulfinylphenyl]sulfanylethylsulfanyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 89252570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).