2,2-dimethyl-N-(2-oxothiolan-3-yl)propanamide

C9H15NO2S — CID 5070262

IUPAC2,2-dimethyl-N-(2-oxothiolan-3-yl)propanamide
SMILESCC(C)(C)C(=O)NC1CCSC1=O
InChIInChI=1S/C9H15NO2S/c1-9(2,3)8(12)10-6-4-5-13-7(6)11/h6H,4-5H2,1-3H3,(H,10,12)
InChIKeyAETWYXCKZYYMIR-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.18
Rot. Bonds1

About 2,2-dimethyl-N-(2-oxothiolan-3-yl)propanamide

2,2-dimethyl-N-(2-oxothiolan-3-yl)propanamide (PubChem CID 5070262) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is 2,2-dimethyl-N-(2-oxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(2-oxothiolan-3-yl)propanamide
PubChem CID5070262
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name2,2-dimethyl-N-(2-oxothiolan-3-yl)propanamide
SMILESCC(C)(C)C(=O)NC1CCSC1=O
InChIInChI=1S/C9H15NO2S/c1-9(2,3)8(12)10-6-4-5-13-7(6)11/h6H,4-5H2,1-3H3,(H,10,12)
InChIKeyAETWYXCKZYYMIR-UHFFFAOYSA-N
XLogP1.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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 2,2-dimethyl-N-(2-oxothiolan-3-yl)propanamide?
The IUPAC name of 2,2-dimethyl-N-(2-oxothiolan-3-yl)propanamide (CID 5070262) is 2,2-dimethyl-N-(2-oxothiolan-3-yl)propanamide.
What is the SMILES notation for 2,2-dimethyl-N-(2-oxothiolan-3-yl)propanamide?
The canonical SMILES for 2,2-dimethyl-N-(2-oxothiolan-3-yl)propanamide is CC(C)(C)C(=O)NC1CCSC1=O.
What is the InChIKey of 2,2-dimethyl-N-(2-oxothiolan-3-yl)propanamide?
The InChIKey is AETWYXCKZYYMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-9(2,3)8(12)10-6-4-5-13-7(6)11/h6H,4-5H2,1-3H3,(H,10,12).
What are the key properties of 2,2-dimethyl-N-(2-oxothiolan-3-yl)propanamide?
2,2-dimethyl-N-(2-oxothiolan-3-yl)propanamide has a molecular weight of 201.29 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(2-oxothiolan-3-yl)propanamide is sourced from PubChem (CID 5070262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).