3-(2-ethoxyethylsulfanyl)propanoic acid;3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propanoic acid;zinc

C24H40O9S2Zn — CID 156674376

IUPAC3-(2-ethoxyethylsulfanyl)propanoic acid;3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propanoic acid;zinc
SMILESCCOCCSCCC(=O)O.O=C(O)CCSCCOCCOCCOCCOc1ccccc1.[Zn]
InChIInChI=1S/C17H26O6S.C7H14O3S.Zn/c18-17(19)6-14-24-15-13-22-10-9-20-7-8-21-11-12-23-16-4-2-1-3-5-16;1-2-10-4-6-11-5-3-7(8)9;/h1-5H,6-15H2,(H,18,19);2-6H2,1H3,(H,8,9);
InChIKeyUDIOXUXPDPQTRN-UHFFFAOYSA-N
MW602.10 g/mol
LogP3.55
Rot. Bonds23

About 3-(2-ethoxyethylsulfanyl)propanoic acid;3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propanoic acid;zinc

3-(2-ethoxyethylsulfanyl)propanoic acid;3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propanoic acid;zinc (PubChem CID 156674376) has the molecular formula C24H40O9S2Zn and a molecular weight of 602.10 g/mol. Its IUPAC name is 3-(2-ethoxyethylsulfanyl)propanoic acid;3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propanoic acid;zinc.

Molecular Properties

Compound Name3-(2-ethoxyethylsulfanyl)propanoic acid;3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propanoic acid;zinc
PubChem CID156674376
Molecular FormulaC24H40O9S2Zn
Molecular Weight602.10 g/mol
Exact Mass600.14
IUPAC Name3-(2-ethoxyethylsulfanyl)propanoic acid;3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propanoic acid;zinc
SMILESCCOCCSCCC(=O)O.O=C(O)CCSCCOCCOCCOCCOc1ccccc1.[Zn]
InChIInChI=1S/C17H26O6S.C7H14O3S.Zn/c18-17(19)6-14-24-15-13-22-10-9-20-7-8-21-11-12-23-16-4-2-1-3-5-16;1-2-10-4-6-11-5-3-7(8)9;/h1-5H,6-15H2,(H,18,19);2-6H2,1H3,(H,8,9);
InChIKeyUDIOXUXPDPQTRN-UHFFFAOYSA-N
XLogP3.55
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.10
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethylsulfanyl)propanoic acid;3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propanoic acid;zinc?
The IUPAC name of 3-(2-ethoxyethylsulfanyl)propanoic acid;3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propanoic acid;zinc (CID 156674376) is 3-(2-ethoxyethylsulfanyl)propanoic acid;3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propanoic acid;zinc.
What is the SMILES notation for 3-(2-ethoxyethylsulfanyl)propanoic acid;3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propanoic acid;zinc?
The canonical SMILES for 3-(2-ethoxyethylsulfanyl)propanoic acid;3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propanoic acid;zinc is CCOCCSCCC(=O)O.O=C(O)CCSCCOCCOCCOCCOc1ccccc1.[Zn].
What is the InChIKey of 3-(2-ethoxyethylsulfanyl)propanoic acid;3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propanoic acid;zinc?
The InChIKey is UDIOXUXPDPQTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O6S.C7H14O3S.Zn/c18-17(19)6-14-24-15-13-22-10-9-20-7-8-21-11-12-23-16-4-2-1-3-5-16;1-2-10-4-6-11-5-3-7(8)9;/h1-5H,6-15H2,(H,18,19);2-6H2,1H3,(H,8,9);.
What are the key properties of 3-(2-ethoxyethylsulfanyl)propanoic acid;3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propanoic acid;zinc?
3-(2-ethoxyethylsulfanyl)propanoic acid;3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propanoic acid;zinc has a molecular weight of 602.10 g/mol, XLogP of 3.55, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethylsulfanyl)propanoic acid;3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propanoic acid;zinc is sourced from PubChem (CID 156674376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).