2-(3-formylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

C18H19NO3S — CID 9368522

IUPAC2-(3-formylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)COc2cccc(C=O)c2)cc1
InChIInChI=1S/C18H19NO3S/c1-14-5-7-17(8-6-14)23-10-9-19-18(21)13-22-16-4-2-3-15(11-16)12-20/h2-8,11-12H,9-10,13H2,1H3,(H,19,21)
InChIKeyRGIHUVJMLKOXPL-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.09
Rot. Bonds8

About 2-(3-formylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

2-(3-formylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 9368522) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-(3-formylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-(3-formylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID9368522
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name2-(3-formylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)COc2cccc(C=O)c2)cc1
InChIInChI=1S/C18H19NO3S/c1-14-5-7-17(8-6-14)23-10-9-19-18(21)13-22-16-4-2-3-15(11-16)12-20/h2-8,11-12H,9-10,13H2,1H3,(H,19,21)
InChIKeyRGIHUVJMLKOXPL-UHFFFAOYSA-N
XLogP3.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxyacetamide
CID 3117798
2-(3,4-dichlorophenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 7604221
N-(2-cyanoethyl)-2-(3-formylphenoxy)acetamide
CID 24700275
2-(2-bromophenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 8957063
2-(3-formylphenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 60624302
3-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid
CID 166422763
2-(2-tert-butylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9173698
2-(3-methoxyphenoxy)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 94870746
2-(3-formylphenoxy)-N-(2-methoxy-5-methylphenyl)acetamide
CID 7128211
N-[2-(3-methoxyphenoxy)ethyl]-2-(4-methylphenoxy)acetamide
CID 113099802
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
2-(3-methylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]butanamide
CID 43905864

Frequently Asked Questions

What is the IUPAC name of 2-(3-formylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-(3-formylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 9368522) is 2-(3-formylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-(3-formylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-(3-formylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is Cc1ccc(SCCNC(=O)COc2cccc(C=O)c2)cc1.
What is the InChIKey of 2-(3-formylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is RGIHUVJMLKOXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-14-5-7-17(8-6-14)23-10-9-19-18(21)13-22-16-4-2-3-15(11-16)12-20/h2-8,11-12H,9-10,13H2,1H3,(H,19,21).
What are the key properties of 2-(3-formylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-(3-formylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 329.42 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 9368522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).