4-methylsulfanyl-3-oxobutanamide

C5H9NO2S — CID 19926900

IUPAC4-methylsulfanyl-3-oxobutanamide
SMILESCSCC(=O)CC(N)=O
InChIInChI=1S/C5H9NO2S/c1-9-3-4(7)2-5(6)8/h2-3H2,1H3,(H2,6,8)
InChIKeyMLRMKNOMEWGBKT-UHFFFAOYSA-N
MW147.20 g/mol
LogP-0.21
Rot. Bonds4

About 4-methylsulfanyl-3-oxobutanamide

4-methylsulfanyl-3-oxobutanamide (PubChem CID 19926900) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is 4-methylsulfanyl-3-oxobutanamide.

Molecular Properties

Compound Name4-methylsulfanyl-3-oxobutanamide
PubChem CID19926900
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Name4-methylsulfanyl-3-oxobutanamide
SMILESCSCC(=O)CC(N)=O
InChIInChI=1S/C5H9NO2S/c1-9-3-4(7)2-5(6)8/h2-3H2,1H3,(H2,6,8)
InChIKeyMLRMKNOMEWGBKT-UHFFFAOYSA-N
XLogP-0.21
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 5-0.21
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 4-methylsulfanyl-3-oxobutanamide?
The IUPAC name of 4-methylsulfanyl-3-oxobutanamide (CID 19926900) is 4-methylsulfanyl-3-oxobutanamide.
What is the SMILES notation for 4-methylsulfanyl-3-oxobutanamide?
The canonical SMILES for 4-methylsulfanyl-3-oxobutanamide is CSCC(=O)CC(N)=O.
What is the InChIKey of 4-methylsulfanyl-3-oxobutanamide?
The InChIKey is MLRMKNOMEWGBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S/c1-9-3-4(7)2-5(6)8/h2-3H2,1H3,(H2,6,8).
What are the key properties of 4-methylsulfanyl-3-oxobutanamide?
4-methylsulfanyl-3-oxobutanamide has a molecular weight of 147.20 g/mol, XLogP of -0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-3-oxobutanamide is sourced from PubChem (CID 19926900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).