N-(4-methylsulfanylphenyl)-3-oxobutanamide

C11H13NO2S — CID 765667

IUPACN-(4-methylsulfanylphenyl)-3-oxobutanamide
SMILESCSc1ccc(NC(=O)CC(C)=O)cc1
InChIInChI=1S/C11H13NO2S/c1-8(13)7-11(14)12-9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H,12,14)
InChIKeyYGYHLZKLMLKXGM-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.33
Rot. Bonds4

About N-(4-methylsulfanylphenyl)-3-oxobutanamide

N-(4-methylsulfanylphenyl)-3-oxobutanamide (PubChem CID 765667) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is N-(4-methylsulfanylphenyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(4-methylsulfanylphenyl)-3-oxobutanamide
PubChem CID765667
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC NameN-(4-methylsulfanylphenyl)-3-oxobutanamide
SMILESCSc1ccc(NC(=O)CC(C)=O)cc1
InChIInChI=1S/C11H13NO2S/c1-8(13)7-11(14)12-9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H,12,14)
InChIKeyYGYHLZKLMLKXGM-UHFFFAOYSA-N
XLogP2.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylphenyl)-3-oxobutanamide?
The IUPAC name of N-(4-methylsulfanylphenyl)-3-oxobutanamide (CID 765667) is N-(4-methylsulfanylphenyl)-3-oxobutanamide.
What is the SMILES notation for N-(4-methylsulfanylphenyl)-3-oxobutanamide?
The canonical SMILES for N-(4-methylsulfanylphenyl)-3-oxobutanamide is CSc1ccc(NC(=O)CC(C)=O)cc1.
What is the InChIKey of N-(4-methylsulfanylphenyl)-3-oxobutanamide?
The InChIKey is YGYHLZKLMLKXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-8(13)7-11(14)12-9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H,12,14).
What are the key properties of N-(4-methylsulfanylphenyl)-3-oxobutanamide?
N-(4-methylsulfanylphenyl)-3-oxobutanamide has a molecular weight of 223.30 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylphenyl)-3-oxobutanamide is sourced from PubChem (CID 765667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).