2-(3,4-dimethylphenyl)sulfanyl-N-(2-phenoxyethyl)acetamide

C18H21NO2S — CID 26579562

IUPAC2-(3,4-dimethylphenyl)sulfanyl-N-(2-phenoxyethyl)acetamide
SMILESCc1ccc(SCC(=O)NCCOc2ccccc2)cc1C
InChIInChI=1S/C18H21NO2S/c1-14-8-9-17(12-15(14)2)22-13-18(20)19-10-11-21-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,19,20)
InChIKeyDHUXYBRGLFTQCM-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.59
Rot. Bonds7

About 2-(3,4-dimethylphenyl)sulfanyl-N-(2-phenoxyethyl)acetamide

2-(3,4-dimethylphenyl)sulfanyl-N-(2-phenoxyethyl)acetamide (PubChem CID 26579562) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfanyl-N-(2-phenoxyethyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfanyl-N-(2-phenoxyethyl)acetamide
PubChem CID26579562
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name2-(3,4-dimethylphenyl)sulfanyl-N-(2-phenoxyethyl)acetamide
SMILESCc1ccc(SCC(=O)NCCOc2ccccc2)cc1C
InChIInChI=1S/C18H21NO2S/c1-14-8-9-17(12-15(14)2)22-13-18(20)19-10-11-21-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,19,20)
InChIKeyDHUXYBRGLFTQCM-UHFFFAOYSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethylphenyl)sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 46810946
N-[2-(2,4-dimethylphenoxy)ethyl]-2-phenylsulfanylacetamide
CID 26446526
N-(2-phenoxyethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8535303
2-(3,4-dimethylphenyl)sulfanyl-N-[(2S)-2-phenylpropyl]acetamide
CID 8633805
2-(3,4-dimethylphenyl)sulfanyl-N-prop-2-ynylacetamide
CID 26579620
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 40663614
N'-[2-(3,4-dimethylphenyl)sulfanylacetyl]benzohydrazide
CID 2708508
2-(3,4-dimethylphenoxy)-N-(2-phenoxyethyl)butanamide
CID 133240011
2-(3,4-dimethylphenyl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 7456554
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 2216249
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 30965683
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-(3,4-dimethylphenyl)acetate
CID 8535763

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-(2-phenoxyethyl)acetamide?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-(2-phenoxyethyl)acetamide (CID 26579562) is 2-(3,4-dimethylphenyl)sulfanyl-N-(2-phenoxyethyl)acetamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfanyl-N-(2-phenoxyethyl)acetamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfanyl-N-(2-phenoxyethyl)acetamide is Cc1ccc(SCC(=O)NCCOc2ccccc2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfanyl-N-(2-phenoxyethyl)acetamide?
The InChIKey is DHUXYBRGLFTQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-14-8-9-17(12-15(14)2)22-13-18(20)19-10-11-21-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,19,20).
What are the key properties of 2-(3,4-dimethylphenyl)sulfanyl-N-(2-phenoxyethyl)acetamide?
2-(3,4-dimethylphenyl)sulfanyl-N-(2-phenoxyethyl)acetamide has a molecular weight of 315.44 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfanyl-N-(2-phenoxyethyl)acetamide is sourced from PubChem (CID 26579562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).