[1-phenylsulfanyl-3-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]propan-2-yl] prop-2-enoate

C26H30O4S4 — CID 23389752

IUPAC[1-phenylsulfanyl-3-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(CSCCSCC(CSc1ccccc1)OC(=O)C=C)CSc1ccccc1
InChIInChI=1S/C26H30O4S4/c1-3-25(27)29-21(19-33-23-11-7-5-8-12-23)17-31-15-16-32-18-22(30-26(28)4-2)20-34-24-13-9-6-10-14-24/h3-14,21-22H,1-2,15-20H2
InChIKeyHZXXJWUOKMLYET-UHFFFAOYSA-N
MW534.79 g/mol
LogP6.23
Rot. Bonds17

About [1-phenylsulfanyl-3-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]propan-2-yl] prop-2-enoate

[1-phenylsulfanyl-3-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]propan-2-yl] prop-2-enoate (PubChem CID 23389752) has the molecular formula C26H30O4S4 and a molecular weight of 534.79 g/mol. Its IUPAC name is [1-phenylsulfanyl-3-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]propan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-phenylsulfanyl-3-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]propan-2-yl] prop-2-enoate
PubChem CID23389752
Molecular FormulaC26H30O4S4
Molecular Weight534.79 g/mol
Exact Mass534.10
IUPAC Name[1-phenylsulfanyl-3-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(CSCCSCC(CSc1ccccc1)OC(=O)C=C)CSc1ccccc1
InChIInChI=1S/C26H30O4S4/c1-3-25(27)29-21(19-33-23-11-7-5-8-12-23)17-31-15-16-32-18-22(30-26(28)4-2)20-34-24-13-9-6-10-14-24/h3-14,21-22H,1-2,15-20H2
InChIKeyHZXXJWUOKMLYET-UHFFFAOYSA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]propan-2-yl] prop-2-enoate?
The IUPAC name of [1-phenylsulfanyl-3-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]propan-2-yl] prop-2-enoate (CID 23389752) is [1-phenylsulfanyl-3-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]propan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-phenylsulfanyl-3-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]propan-2-yl] prop-2-enoate?
The canonical SMILES for [1-phenylsulfanyl-3-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]propan-2-yl] prop-2-enoate is C=CC(=O)OC(CSCCSCC(CSc1ccccc1)OC(=O)C=C)CSc1ccccc1.
What is the InChIKey of [1-phenylsulfanyl-3-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]propan-2-yl] prop-2-enoate?
The InChIKey is HZXXJWUOKMLYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4S4/c1-3-25(27)29-21(19-33-23-11-7-5-8-12-23)17-31-15-16-32-18-22(30-26(28)4-2)20-34-24-13-9-6-10-14-24/h3-14,21-22H,1-2,15-20H2.
What are the key properties of [1-phenylsulfanyl-3-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]propan-2-yl] prop-2-enoate?
[1-phenylsulfanyl-3-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]propan-2-yl] prop-2-enoate has a molecular weight of 534.79 g/mol, XLogP of 6.23, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenylsulfanyl-3-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]propan-2-yl] prop-2-enoate is sourced from PubChem (CID 23389752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).