N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]acetamide

C7H13NO2S — CID 22868722

IUPACN-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]acetamide
SMILESCSCC[C@@H](C=O)NC(C)=O
InChIInChI=1S/C7H13NO2S/c1-6(10)8-7(5-9)3-4-11-2/h5,7H,3-4H2,1-2H3,(H,8,10)/t7-/m0/s1
InChIKeyYMKJGLTZUIAAKL-ZETCQYMHSA-N
MW175.25 g/mol
LogP0.44
Rot. Bonds5

About N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]acetamide

N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]acetamide (PubChem CID 22868722) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]acetamide
PubChem CID22868722
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC NameN-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]acetamide
SMILESCSCC[C@@H](C=O)NC(C)=O
InChIInChI=1S/C7H13NO2S/c1-6(10)8-7(5-9)3-4-11-2/h5,7H,3-4H2,1-2H3,(H,8,10)/t7-/m0/s1
InChIKeyYMKJGLTZUIAAKL-ZETCQYMHSA-N
XLogP0.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]acetamide?
The IUPAC name of N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]acetamide (CID 22868722) is N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]acetamide is CSCC[C@@H](C=O)NC(C)=O.
What is the InChIKey of N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]acetamide?
The InChIKey is YMKJGLTZUIAAKL-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-6(10)8-7(5-9)3-4-11-2/h5,7H,3-4H2,1-2H3,(H,8,10)/t7-/m0/s1.
What are the key properties of N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]acetamide?
N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]acetamide has a molecular weight of 175.25 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 22868722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).