N-methyl-3-oxo-N-(thiolan-3-yl)butanamide

C9H15NO2S — CID 43296752

IUPACN-methyl-3-oxo-N-(thiolan-3-yl)butanamide
SMILESCC(=O)CC(=O)N(C)C1CCSC1
InChIInChI=1S/C9H15NO2S/c1-7(11)5-9(12)10(2)8-3-4-13-6-8/h8H,3-6H2,1-2H3
InChIKeyKEDRCCJVADNALZ-UHFFFAOYSA-N
MW201.29 g/mol
LogP0.93
Rot. Bonds3

About N-methyl-3-oxo-N-(thiolan-3-yl)butanamide

N-methyl-3-oxo-N-(thiolan-3-yl)butanamide (PubChem CID 43296752) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is N-methyl-3-oxo-N-(thiolan-3-yl)butanamide.

Molecular Properties

Compound NameN-methyl-3-oxo-N-(thiolan-3-yl)butanamide
PubChem CID43296752
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC NameN-methyl-3-oxo-N-(thiolan-3-yl)butanamide
SMILESCC(=O)CC(=O)N(C)C1CCSC1
InChIInChI=1S/C9H15NO2S/c1-7(11)5-9(12)10(2)8-3-4-13-6-8/h8H,3-6H2,1-2H3
InChIKeyKEDRCCJVADNALZ-UHFFFAOYSA-N
XLogP0.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.93
H-Bond Donors ≤ 50
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-methyl-3-oxo-N-(thiolan-3-yl)butanamide?
The IUPAC name of N-methyl-3-oxo-N-(thiolan-3-yl)butanamide (CID 43296752) is N-methyl-3-oxo-N-(thiolan-3-yl)butanamide.
What is the SMILES notation for N-methyl-3-oxo-N-(thiolan-3-yl)butanamide?
The canonical SMILES for N-methyl-3-oxo-N-(thiolan-3-yl)butanamide is CC(=O)CC(=O)N(C)C1CCSC1.
What is the InChIKey of N-methyl-3-oxo-N-(thiolan-3-yl)butanamide?
The InChIKey is KEDRCCJVADNALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-7(11)5-9(12)10(2)8-3-4-13-6-8/h8H,3-6H2,1-2H3.
What are the key properties of N-methyl-3-oxo-N-(thiolan-3-yl)butanamide?
N-methyl-3-oxo-N-(thiolan-3-yl)butanamide has a molecular weight of 201.29 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-oxo-N-(thiolan-3-yl)butanamide is sourced from PubChem (CID 43296752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).