3-methyl-N-(2-oxothiolan-3-yl)butanamide

C9H15NO2S — CID 2904449

IUPAC3-methyl-N-(2-oxothiolan-3-yl)butanamide
SMILESCC(C)CC(=O)NC1CCSC1=O
InChIInChI=1S/C9H15NO2S/c1-6(2)5-8(11)10-7-3-4-13-9(7)12/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyLAFNKZVHXDCVKL-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.18
Rot. Bonds3

About 3-methyl-N-(2-oxothiolan-3-yl)butanamide

3-methyl-N-(2-oxothiolan-3-yl)butanamide (PubChem CID 2904449) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-methyl-N-(2-oxothiolan-3-yl)butanamide.

Molecular Properties

Compound Name3-methyl-N-(2-oxothiolan-3-yl)butanamide
PubChem CID2904449
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name3-methyl-N-(2-oxothiolan-3-yl)butanamide
SMILESCC(C)CC(=O)NC1CCSC1=O
InChIInChI=1S/C9H15NO2S/c1-6(2)5-8(11)10-7-3-4-13-9(7)12/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyLAFNKZVHXDCVKL-UHFFFAOYSA-N
XLogP1.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-oxothiolan-3-yl)butanamide?
The IUPAC name of 3-methyl-N-(2-oxothiolan-3-yl)butanamide (CID 2904449) is 3-methyl-N-(2-oxothiolan-3-yl)butanamide.
What is the SMILES notation for 3-methyl-N-(2-oxothiolan-3-yl)butanamide?
The canonical SMILES for 3-methyl-N-(2-oxothiolan-3-yl)butanamide is CC(C)CC(=O)NC1CCSC1=O.
What is the InChIKey of 3-methyl-N-(2-oxothiolan-3-yl)butanamide?
The InChIKey is LAFNKZVHXDCVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-6(2)5-8(11)10-7-3-4-13-9(7)12/h6-7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 3-methyl-N-(2-oxothiolan-3-yl)butanamide?
3-methyl-N-(2-oxothiolan-3-yl)butanamide has a molecular weight of 201.29 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-oxothiolan-3-yl)butanamide is sourced from PubChem (CID 2904449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).