2-[2-[4-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylsulfanyl]phenyl]propan-2-yl]phenyl]sulfanylethoxy]ethyl 2-methylprop-2-enoate

C31H40O6S2 — CID 139719463

About 2-[2-[4-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylsulfanyl]phenyl]propan-2-yl]phenyl]sulfanylethoxy]ethyl 2-methylprop-2-enoate

2-[2-[4-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylsulfanyl]phenyl]propan-2-yl]phenyl]sulfanylethoxy]ethyl 2-methylprop-2-enoate (PubChem CID 139719463) has the molecular formula C31H40O6S2 and a molecular weight of 572.79 g/mol. Its IUPAC name is 2-[2-[4-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylsulfanyl]phenyl]propan-2-yl]phenyl]sulfanylethoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[4-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylsulfanyl]phenyl]propan-2-yl]phenyl]sulfanylethoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 139719463
• Molecular Formula: C31H40O6S2
• Molecular Weight: 572.79 g/mol
• Exact Mass: 572.23
• IUPAC Name: 2-[2-[4-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylsulfanyl]phenyl]propan-2-yl]phenyl]sulfanylethoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOCCSc1ccc(C(C)(C)c2ccc(SCCOCCOC(=O)C(=C)C)cc2)cc1
• InChI: InChI=1S/C31H40O6S2/c1-23(2)29(32)36-17-15-34-19-21-38-27-11-7-25(8-12-27)31(5,6)26-9-13-28(14-10-26)39-22-20-35-16-18-37-30(33)24(3)4/h7-14H,1,3,15-22H2,2,4-6H3
• InChIKey: GMIFSMWKOFDLDJ-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 71.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.79
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylsulfanyl]phenyl]propan-2-yl]phenyl]sulfanylethoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[2-[4-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylsulfanyl]phenyl]propan-2-yl]phenyl]sulfanylethoxy]ethyl 2-methylprop-2-enoate (CID 139719463) is 2-[2-[4-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylsulfanyl]phenyl]propan-2-yl]phenyl]sulfanylethoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[2-[4-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylsulfanyl]phenyl]propan-2-yl]phenyl]sulfanylethoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[2-[4-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylsulfanyl]phenyl]propan-2-yl]phenyl]sulfanylethoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCCSc1ccc(C(C)(C)c2ccc(SCCOCCOC(=O)C(=C)C)cc2)cc1.

What is the InChIKey of 2-[2-[4-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylsulfanyl]phenyl]propan-2-yl]phenyl]sulfanylethoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is GMIFSMWKOFDLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O6S2/c1-23(2)29(32)36-17-15-34-19-21-38-27-11-7-25(8-12-27)31(5,6)26-9-13-28(14-10-26)39-22-20-35-16-18-37-30(33)24(3)4/h7-14H,1,3,15-22H2,2,4-6H3.

What are the key properties of 2-[2-[4-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylsulfanyl]phenyl]propan-2-yl]phenyl]sulfanylethoxy]ethyl 2-methylprop-2-enoate?

2-[2-[4-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylsulfanyl]phenyl]propan-2-yl]phenyl]sulfanylethoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 572.79 g/mol, XLogP of 6.47, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylsulfanyl]phenyl]propan-2-yl]phenyl]sulfanylethoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139719463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).