N-[2-(4-ethylsulfanylphenyl)ethyl]-2-oxopropanamide

C13H17NO2S — CID 115175935

IUPACN-[2-(4-ethylsulfanylphenyl)ethyl]-2-oxopropanamide
SMILESCCSc1ccc(CCNC(=O)C(C)=O)cc1
InChIInChI=1S/C13H17NO2S/c1-3-17-12-6-4-11(5-7-12)8-9-14-13(16)10(2)15/h4-7H,3,8-9H2,1-2H3,(H,14,16)
InChIKeyXJZQXRJZAJQFKB-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.05
Rot. Bonds6

About N-[2-(4-ethylsulfanylphenyl)ethyl]-2-oxopropanamide

N-[2-(4-ethylsulfanylphenyl)ethyl]-2-oxopropanamide (PubChem CID 115175935) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is N-[2-(4-ethylsulfanylphenyl)ethyl]-2-oxopropanamide.

Molecular Properties

Compound NameN-[2-(4-ethylsulfanylphenyl)ethyl]-2-oxopropanamide
PubChem CID115175935
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameN-[2-(4-ethylsulfanylphenyl)ethyl]-2-oxopropanamide
SMILESCCSc1ccc(CCNC(=O)C(C)=O)cc1
InChIInChI=1S/C13H17NO2S/c1-3-17-12-6-4-11(5-7-12)8-9-14-13(16)10(2)15/h4-7H,3,8-9H2,1-2H3,(H,14,16)
InChIKeyXJZQXRJZAJQFKB-UHFFFAOYSA-N
XLogP2.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-ethylsulfanylphenyl)ethyl]acetamide
CID 110790662
1-amino-3-[2-(4-ethylsulfanylphenyl)ethyl]urea
CID 115192940
2-(ethylamino)-N-[2-(4-ethylsulfanylphenyl)ethyl]acetamide
CID 115158053
N-[2-(4-ethylsulfanylphenyl)ethyl]cyclopropanecarboxamide
CID 110790666
N-[2-(4-aminophenyl)ethyl]-2-oxopropanamide
CID 110478416
4-(4-ethylsulfanylphenyl)butan-2-one
CID 96657765
3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid
CID 115005515
1-cyclopentyl-3-[2-(4-ethylsulfanylphenyl)ethyl]urea
CID 110776107
N-[2-(4-ethylsulfanylphenyl)ethyl]pyridine-2-carboxamide
CID 110795974
N-[2-(3,4-dichlorophenyl)ethyl]-2-oxopropanamide
CID 110478308
N-[2-(4-ethylsulfanylphenyl)ethyl]-N-methylacetamide
CID 115191334
2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile
CID 115131259

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylsulfanylphenyl)ethyl]-2-oxopropanamide?
The IUPAC name of N-[2-(4-ethylsulfanylphenyl)ethyl]-2-oxopropanamide (CID 115175935) is N-[2-(4-ethylsulfanylphenyl)ethyl]-2-oxopropanamide.
What is the SMILES notation for N-[2-(4-ethylsulfanylphenyl)ethyl]-2-oxopropanamide?
The canonical SMILES for N-[2-(4-ethylsulfanylphenyl)ethyl]-2-oxopropanamide is CCSc1ccc(CCNC(=O)C(C)=O)cc1.
What is the InChIKey of N-[2-(4-ethylsulfanylphenyl)ethyl]-2-oxopropanamide?
The InChIKey is XJZQXRJZAJQFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-3-17-12-6-4-11(5-7-12)8-9-14-13(16)10(2)15/h4-7H,3,8-9H2,1-2H3,(H,14,16).
What are the key properties of N-[2-(4-ethylsulfanylphenyl)ethyl]-2-oxopropanamide?
N-[2-(4-ethylsulfanylphenyl)ethyl]-2-oxopropanamide has a molecular weight of 251.35 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylsulfanylphenyl)ethyl]-2-oxopropanamide is sourced from PubChem (CID 115175935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).