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

C13H15NO2S — CID 2905735

IUPACN-(2-oxothiolan-3-yl)-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC1CCSC1=O
InChIInChI=1S/C13H15NO2S/c15-12(14-11-8-9-17-13(11)16)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)
InChIKeyIXNNBHGXSHYBQW-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.77
Rot. Bonds4

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

N-(2-oxothiolan-3-yl)-3-phenylpropanamide (PubChem CID 2905735) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is N-(2-oxothiolan-3-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(2-oxothiolan-3-yl)-3-phenylpropanamide
PubChem CID2905735
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC NameN-(2-oxothiolan-3-yl)-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC1CCSC1=O
InChIInChI=1S/C13H15NO2S/c15-12(14-11-8-9-17-13(11)16)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)
InChIKeyIXNNBHGXSHYBQW-UHFFFAOYSA-N
XLogP1.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.77
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)-3-phenylpropanamide?
The IUPAC name of N-(2-oxothiolan-3-yl)-3-phenylpropanamide (CID 2905735) is N-(2-oxothiolan-3-yl)-3-phenylpropanamide.
What is the SMILES notation for N-(2-oxothiolan-3-yl)-3-phenylpropanamide?
The canonical SMILES for N-(2-oxothiolan-3-yl)-3-phenylpropanamide is O=C(CCc1ccccc1)NC1CCSC1=O.
What is the InChIKey of N-(2-oxothiolan-3-yl)-3-phenylpropanamide?
The InChIKey is IXNNBHGXSHYBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c15-12(14-11-8-9-17-13(11)16)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15).
What are the key properties of N-(2-oxothiolan-3-yl)-3-phenylpropanamide?
N-(2-oxothiolan-3-yl)-3-phenylpropanamide has a molecular weight of 249.33 g/mol, XLogP of 1.77, 4 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)-3-phenylpropanamide is sourced from PubChem (CID 2905735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).