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

C7H11NO2S — CID 23522246

IUPACN-(2-oxothiolan-3-yl)propanamide
SMILESCCC(=O)NC1CCSC1=O
InChIInChI=1S/C7H11NO2S/c1-2-6(9)8-5-3-4-11-7(5)10/h5H,2-4H2,1H3,(H,8,9)
InChIKeyBAXRWZGFHHYVQE-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.54
Rot. Bonds2

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

N-(2-oxothiolan-3-yl)propanamide (PubChem CID 23522246) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is N-(2-oxothiolan-3-yl)propanamide.

Molecular Properties

Compound NameN-(2-oxothiolan-3-yl)propanamide
PubChem CID23522246
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC NameN-(2-oxothiolan-3-yl)propanamide
SMILESCCC(=O)NC1CCSC1=O
InChIInChI=1S/C7H11NO2S/c1-2-6(9)8-5-3-4-11-7(5)10/h5H,2-4H2,1H3,(H,8,9)
InChIKeyBAXRWZGFHHYVQE-UHFFFAOYSA-N
XLogP0.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.54
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 N-(2-oxothiolan-3-yl)propanamide?
The IUPAC name of N-(2-oxothiolan-3-yl)propanamide (CID 23522246) is N-(2-oxothiolan-3-yl)propanamide.
What is the SMILES notation for N-(2-oxothiolan-3-yl)propanamide?
The canonical SMILES for N-(2-oxothiolan-3-yl)propanamide is CCC(=O)NC1CCSC1=O.
What is the InChIKey of N-(2-oxothiolan-3-yl)propanamide?
The InChIKey is BAXRWZGFHHYVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-2-6(9)8-5-3-4-11-7(5)10/h5H,2-4H2,1H3,(H,8,9).
What are the key properties of N-(2-oxothiolan-3-yl)propanamide?
N-(2-oxothiolan-3-yl)propanamide has a molecular weight of 173.24 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxothiolan-3-yl)propanamide is sourced from PubChem (CID 23522246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).