S-[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methylphenoxy)ethanethioate

C19H21NO3S — CID 715548

IUPACS-[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methylphenoxy)ethanethioate
SMILESCCc1ccc(NC(=O)CSC(=O)COc2ccc(C)cc2)cc1
InChIInChI=1S/C19H21NO3S/c1-3-15-6-8-16(9-7-15)20-18(21)13-24-19(22)12-23-17-10-4-14(2)5-11-17/h4-11H,3,12-13H2,1-2H3,(H,20,21)
InChIKeyVFGCQZUKBXYLON-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.83
Rot. Bonds7

About S-[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methylphenoxy)ethanethioate

S-[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methylphenoxy)ethanethioate (PubChem CID 715548) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is S-[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methylphenoxy)ethanethioate.

Molecular Properties

Compound NameS-[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methylphenoxy)ethanethioate
PubChem CID715548
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC NameS-[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methylphenoxy)ethanethioate
SMILESCCc1ccc(NC(=O)CSC(=O)COc2ccc(C)cc2)cc1
InChIInChI=1S/C19H21NO3S/c1-3-15-6-8-16(9-7-15)20-18(21)13-24-19(22)12-23-17-10-4-14(2)5-11-17/h4-11H,3,12-13H2,1-2H3,(H,20,21)
InChIKeyVFGCQZUKBXYLON-UHFFFAOYSA-N
XLogP3.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 681889
2-(4-aminophenoxy)-N-(4-ethylphenyl)acetamide
CID 39107615
2-(4-butoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 4732728
N-[4-(carbamoylamino)phenyl]-2-(4-ethylphenoxy)acetamide
CID 33152476
N-(4-ethylphenyl)-2-(4-fluorophenoxy)acetamide
CID 893586
2-(4-methylphenoxy)-N-[4-[(4-methylphenyl)methylamino]phenyl]acetamide
CID 112982175
4-(4-ethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 19173503
N'-[2-(4-ethylphenoxy)acetyl]-2-(4-methylphenyl)acetohydrazide
CID 9324281
2-[3-(4-methylphenoxy)propylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7731597
2-[4-[[2-(4-ethylphenoxy)acetyl]amino]phenyl]-N-methylacetamide
CID 35364935
2-(4-methylphenoxy)-N-(4-propoxyphenyl)acetamide
CID 4943007
N,N-dimethyl-2-[4-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenoxy]acetamide
CID 30860081

Frequently Asked Questions

What is the IUPAC name of S-[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methylphenoxy)ethanethioate?
The IUPAC name of S-[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methylphenoxy)ethanethioate (CID 715548) is S-[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methylphenoxy)ethanethioate.
What is the SMILES notation for S-[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methylphenoxy)ethanethioate?
The canonical SMILES for S-[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methylphenoxy)ethanethioate is CCc1ccc(NC(=O)CSC(=O)COc2ccc(C)cc2)cc1.
What is the InChIKey of S-[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methylphenoxy)ethanethioate?
The InChIKey is VFGCQZUKBXYLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-3-15-6-8-16(9-7-15)20-18(21)13-24-19(22)12-23-17-10-4-14(2)5-11-17/h4-11H,3,12-13H2,1-2H3,(H,20,21).
What are the key properties of S-[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methylphenoxy)ethanethioate?
S-[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methylphenoxy)ethanethioate has a molecular weight of 343.45 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methylphenoxy)ethanethioate is sourced from PubChem (CID 715548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).