[1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propan-2-yl] prop-2-enoate

C28H34O7S2 — CID 23389750

IUPAC[1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COCCOCCOCC(CSc1ccccc1)OC(=O)C=C)CSc1ccccc1
InChIInChI=1S/C28H34O7S2/c1-3-27(29)34-23(21-36-25-11-7-5-8-12-25)19-32-17-15-31-16-18-33-20-24(35-28(30)4-2)22-37-26-13-9-6-10-14-26/h3-14,23-24H,1-2,15-22H2
InChIKeyKWDPBBOOFZBNDR-UHFFFAOYSA-N
MW546.71 g/mol
LogP4.82
Rot. Bonds20

About [1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propan-2-yl] prop-2-enoate

[1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propan-2-yl] prop-2-enoate (PubChem CID 23389750) has the molecular formula C28H34O7S2 and a molecular weight of 546.71 g/mol. Its IUPAC name is [1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propan-2-yl] prop-2-enoate
PubChem CID23389750
Molecular FormulaC28H34O7S2
Molecular Weight546.71 g/mol
Exact Mass546.17
IUPAC Name[1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COCCOCCOCC(CSc1ccccc1)OC(=O)C=C)CSc1ccccc1
InChIInChI=1S/C28H34O7S2/c1-3-27(29)34-23(21-36-25-11-7-5-8-12-25)19-32-17-15-31-16-18-33-20-24(35-28(30)4-2)22-37-26-13-9-6-10-14-26/h3-14,23-24H,1-2,15-22H2
InChIKeyKWDPBBOOFZBNDR-UHFFFAOYSA-N
XLogP4.82
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.71
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propan-2-yl] prop-2-enoate?
The IUPAC name of [1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propan-2-yl] prop-2-enoate (CID 23389750) is [1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propan-2-yl] prop-2-enoate?
The canonical SMILES for [1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propan-2-yl] prop-2-enoate is C=CC(=O)OC(COCCOCCOCC(CSc1ccccc1)OC(=O)C=C)CSc1ccccc1.
What is the InChIKey of [1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propan-2-yl] prop-2-enoate?
The InChIKey is KWDPBBOOFZBNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O7S2/c1-3-27(29)34-23(21-36-25-11-7-5-8-12-25)19-32-17-15-31-16-18-33-20-24(35-28(30)4-2)22-37-26-13-9-6-10-14-26/h3-14,23-24H,1-2,15-22H2.
What are the key properties of [1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propan-2-yl] prop-2-enoate?
[1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propan-2-yl] prop-2-enoate has a molecular weight of 546.71 g/mol, XLogP of 4.82, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propan-2-yl] prop-2-enoate is sourced from PubChem (CID 23389750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).