[1-phenylsulfanyl-3-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate

C39H40O6S2 — CID 23389656

About [1-phenylsulfanyl-3-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate

[1-phenylsulfanyl-3-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate (PubChem CID 23389656) has the molecular formula C39H40O6S2 and a molecular weight of 668.88 g/mol. Its IUPAC name is [1-phenylsulfanyl-3-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [1-phenylsulfanyl-3-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate
• PubChem CID: 23389656
• Molecular Formula: C39H40O6S2
• Molecular Weight: 668.88 g/mol
• Exact Mass: 668.23
• IUPAC Name: [1-phenylsulfanyl-3-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate
• SMILES: C=CC(=O)OC(COc1ccc(C(C)(C)c2ccc(OCC(CSc3ccccc3)OC(=O)C=C)cc2)cc1)CSc1ccccc1
• InChI: InChI=1S/C39H40O6S2/c1-5-37(40)44-33(27-46-35-13-9-7-10-14-35)25-42-31-21-17-29(18-22-31)39(3,4)30-19-23-32(24-20-30)43-26-34(45-38(41)6-2)28-47-36-15-11-8-12-16-36/h5-24,33-34H,1-2,25-28H2,3-4H3
• InChIKey: NUFMXIQOSCXVKW-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 71.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.88
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-phenylsulfanyl-3-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate?

The IUPAC name of [1-phenylsulfanyl-3-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate (CID 23389656) is [1-phenylsulfanyl-3-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate.

What is the SMILES notation for [1-phenylsulfanyl-3-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate?

The canonical SMILES for [1-phenylsulfanyl-3-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate is C=CC(=O)OC(COc1ccc(C(C)(C)c2ccc(OCC(CSc3ccccc3)OC(=O)C=C)cc2)cc1)CSc1ccccc1.

What is the InChIKey of [1-phenylsulfanyl-3-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate?

The InChIKey is NUFMXIQOSCXVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O6S2/c1-5-37(40)44-33(27-46-35-13-9-7-10-14-35)25-42-31-21-17-29(18-22-31)39(3,4)30-19-23-32(24-20-30)43-26-34(45-38(41)6-2)28-47-36-15-11-8-12-16-36/h5-24,33-34H,1-2,25-28H2,3-4H3.

What are the key properties of [1-phenylsulfanyl-3-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate?

[1-phenylsulfanyl-3-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate has a molecular weight of 668.88 g/mol, XLogP of 8.55, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-phenylsulfanyl-3-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate is sourced from PubChem (CID 23389656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).