ethyl 2-methoxyimino-3-tritylsulfanylpropanoate

C25H25NO3S — CID 118021802

IUPACethyl 2-methoxyimino-3-tritylsulfanylpropanoate
SMILESCCOC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)=NOC
InChIInChI=1S/C25H25NO3S/c1-3-29-24(27)23(26-28-2)19-30-25(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,3,19H2,1-2H3
InChIKeyYCZPFZRILDBWMK-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.28
Rot. Bonds9

About ethyl 2-methoxyimino-3-tritylsulfanylpropanoate

ethyl 2-methoxyimino-3-tritylsulfanylpropanoate (PubChem CID 118021802) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is ethyl 2-methoxyimino-3-tritylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-methoxyimino-3-tritylsulfanylpropanoate
PubChem CID118021802
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Nameethyl 2-methoxyimino-3-tritylsulfanylpropanoate
SMILESCCOC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)=NOC
InChIInChI=1S/C25H25NO3S/c1-3-29-24(27)23(26-28-2)19-30-25(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,3,19H2,1-2H3
InChIKeyYCZPFZRILDBWMK-UHFFFAOYSA-N
XLogP5.28
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methoxyimino-3-tritylsulfanylpropanoate?
The IUPAC name of ethyl 2-methoxyimino-3-tritylsulfanylpropanoate (CID 118021802) is ethyl 2-methoxyimino-3-tritylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-methoxyimino-3-tritylsulfanylpropanoate?
The canonical SMILES for ethyl 2-methoxyimino-3-tritylsulfanylpropanoate is CCOC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)=NOC.
What is the InChIKey of ethyl 2-methoxyimino-3-tritylsulfanylpropanoate?
The InChIKey is YCZPFZRILDBWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-3-29-24(27)23(26-28-2)19-30-25(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,3,19H2,1-2H3.
What are the key properties of ethyl 2-methoxyimino-3-tritylsulfanylpropanoate?
ethyl 2-methoxyimino-3-tritylsulfanylpropanoate has a molecular weight of 419.55 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methoxyimino-3-tritylsulfanylpropanoate is sourced from PubChem (CID 118021802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).