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

C28H34O4S5 — CID 23389751

IUPAC[1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(CSCCSCCSCC(CSc1ccccc1)OC(=O)C=C)CSc1ccccc1
InChIInChI=1S/C28H34O4S5/c1-3-27(29)31-23(21-36-25-11-7-5-8-12-25)19-34-17-15-33-16-18-35-20-24(32-28(30)4-2)22-37-26-13-9-6-10-14-26/h3-14,23-24H,1-2,15-22H2
InChIKeyQZOLRCOIUSRDJF-UHFFFAOYSA-N
MW594.91 g/mol
LogP6.97
Rot. Bonds20

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

[1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]propan-2-yl] prop-2-enoate (PubChem CID 23389751) has the molecular formula C28H34O4S5 and a molecular weight of 594.91 g/mol. Its IUPAC name is [1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]propan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]propan-2-yl] prop-2-enoate
PubChem CID23389751
Molecular FormulaC28H34O4S5
Molecular Weight594.91 g/mol
Exact Mass594.11
IUPAC Name[1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(CSCCSCCSCC(CSc1ccccc1)OC(=O)C=C)CSc1ccccc1
InChIInChI=1S/C28H34O4S5/c1-3-27(29)31-23(21-36-25-11-7-5-8-12-25)19-34-17-15-33-16-18-35-20-24(32-28(30)4-2)22-37-26-13-9-6-10-14-26/h3-14,23-24H,1-2,15-22H2
InChIKeyQZOLRCOIUSRDJF-UHFFFAOYSA-N
XLogP6.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.91
LogP ≤ 56.97
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-enoyloxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]propan-2-yl] prop-2-enoate?
The IUPAC name of [1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]propan-2-yl] prop-2-enoate (CID 23389751) is [1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]propan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]propan-2-yl] prop-2-enoate?
The canonical SMILES for [1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]propan-2-yl] prop-2-enoate is C=CC(=O)OC(CSCCSCCSCC(CSc1ccccc1)OC(=O)C=C)CSc1ccccc1.
What is the InChIKey of [1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]propan-2-yl] prop-2-enoate?
The InChIKey is QZOLRCOIUSRDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O4S5/c1-3-27(29)31-23(21-36-25-11-7-5-8-12-25)19-34-17-15-33-16-18-35-20-24(32-28(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-enoyloxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]propan-2-yl] prop-2-enoate?
[1-phenylsulfanyl-3-[2-[2-(3-phenylsulfanyl-2-prop-2-enoyloxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]propan-2-yl] prop-2-enoate has a molecular weight of 594.91 g/mol, XLogP of 6.97, 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-enoyloxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]propan-2-yl] prop-2-enoate is sourced from PubChem (CID 23389751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).