ethane;N-[(2-methylsulfanylphenyl)methyl]-N-(3-oxobutan-2-yl)acetamide

C16H25NO2S — CID 91157354

IUPACethane;N-[(2-methylsulfanylphenyl)methyl]-N-(3-oxobutan-2-yl)acetamide
SMILESCC.CSc1ccccc1CN(C(C)=O)C(C)C(C)=O
InChIInChI=1S/C14H19NO2S.C2H6/c1-10(11(2)16)15(12(3)17)9-13-7-5-6-8-14(13)18-4;1-2/h5-8,10H,9H2,1-4H3;1-2H3
InChIKeyTUJCWUPPSMZQQL-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.76
Rot. Bonds5

About ethane;N-[(2-methylsulfanylphenyl)methyl]-N-(3-oxobutan-2-yl)acetamide

ethane;N-[(2-methylsulfanylphenyl)methyl]-N-(3-oxobutan-2-yl)acetamide (PubChem CID 91157354) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is ethane;N-[(2-methylsulfanylphenyl)methyl]-N-(3-oxobutan-2-yl)acetamide.

Molecular Properties

Compound Nameethane;N-[(2-methylsulfanylphenyl)methyl]-N-(3-oxobutan-2-yl)acetamide
PubChem CID91157354
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Nameethane;N-[(2-methylsulfanylphenyl)methyl]-N-(3-oxobutan-2-yl)acetamide
SMILESCC.CSc1ccccc1CN(C(C)=O)C(C)C(C)=O
InChIInChI=1S/C14H19NO2S.C2H6/c1-10(11(2)16)15(12(3)17)9-13-7-5-6-8-14(13)18-4;1-2/h5-8,10H,9H2,1-4H3;1-2H3
InChIKeyTUJCWUPPSMZQQL-UHFFFAOYSA-N
XLogP3.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;N-[(2-methylsulfanylphenyl)methyl]-N-(3-oxobutan-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(2-methylsulfanylphenyl)methyl]-N-(3-oxobutan-2-yl)acetamide?
The IUPAC name of ethane;N-[(2-methylsulfanylphenyl)methyl]-N-(3-oxobutan-2-yl)acetamide (CID 91157354) is ethane;N-[(2-methylsulfanylphenyl)methyl]-N-(3-oxobutan-2-yl)acetamide.
What is the SMILES notation for ethane;N-[(2-methylsulfanylphenyl)methyl]-N-(3-oxobutan-2-yl)acetamide?
The canonical SMILES for ethane;N-[(2-methylsulfanylphenyl)methyl]-N-(3-oxobutan-2-yl)acetamide is CC.CSc1ccccc1CN(C(C)=O)C(C)C(C)=O.
What is the InChIKey of ethane;N-[(2-methylsulfanylphenyl)methyl]-N-(3-oxobutan-2-yl)acetamide?
The InChIKey is TUJCWUPPSMZQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S.C2H6/c1-10(11(2)16)15(12(3)17)9-13-7-5-6-8-14(13)18-4;1-2/h5-8,10H,9H2,1-4H3;1-2H3.
What are the key properties of ethane;N-[(2-methylsulfanylphenyl)methyl]-N-(3-oxobutan-2-yl)acetamide?
ethane;N-[(2-methylsulfanylphenyl)methyl]-N-(3-oxobutan-2-yl)acetamide has a molecular weight of 295.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(2-methylsulfanylphenyl)methyl]-N-(3-oxobutan-2-yl)acetamide is sourced from PubChem (CID 91157354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).