3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide

C13H15NO2S — CID 54867229

IUPAC3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide
SMILESC=CCSc1ccccc1NC(=O)CC(C)=O
InChIInChI=1S/C13H15NO2S/c1-3-8-17-12-7-5-4-6-11(12)14-13(16)9-10(2)15/h3-7H,1,8-9H2,2H3,(H,14,16)
InChIKeyDSAVGZLLLWRXBD-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.88
Rot. Bonds6

About 3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide

3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide (PubChem CID 54867229) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide.

Molecular Properties

Compound Name3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide
PubChem CID54867229
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide
SMILESC=CCSc1ccccc1NC(=O)CC(C)=O
InChIInChI=1S/C13H15NO2S/c1-3-8-17-12-7-5-4-6-11(12)14-13(16)9-10(2)15/h3-7H,1,8-9H2,2H3,(H,14,16)
InChIKeyDSAVGZLLLWRXBD-UHFFFAOYSA-N
XLogP2.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 14995592
5-amino-4-methyl-N-(2-prop-2-enylsulfanylphenyl)pentanamide
CID 82012481
ethyl N-(2-prop-2-enylsulfanylphenyl)carbamate
CID 60661108
2-methoxy-N-(2-prop-2-enylsulfanylphenyl)propanamide
CID 113225560
4-acetamido-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 33002746
(2S)-2-amino-3,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)butanamide
CID 61179400
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]azanium
CID 9043223
N-(2-ethylsulfanylphenyl)but-3-enamide
CID 162691877
4-amino-2-methyl-N-(2-prop-2-enylsulfanylphenyl)butanamide
CID 80542781
2-(1-aminocyclohexyl)-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 64683280
2-[4-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperazin-1-yl]-N-propylacetamide
CID 18088532
[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 4-(acetamidomethyl)benzoate
CID 18197236

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide?
The IUPAC name of 3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide (CID 54867229) is 3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide.
What is the SMILES notation for 3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide?
The canonical SMILES for 3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide is C=CCSc1ccccc1NC(=O)CC(C)=O.
What is the InChIKey of 3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide?
The InChIKey is DSAVGZLLLWRXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-3-8-17-12-7-5-4-6-11(12)14-13(16)9-10(2)15/h3-7H,1,8-9H2,2H3,(H,14,16).
What are the key properties of 3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide?
3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide has a molecular weight of 249.33 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide is sourced from PubChem (CID 54867229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).