2-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)acetamide

C12H12FNO2S — CID 2916268

IUPAC2-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)acetamide
SMILESO=C(Cc1ccc(F)cc1)NC1CCSC1=O
InChIInChI=1S/C12H12FNO2S/c13-9-3-1-8(2-4-9)7-11(15)14-10-5-6-17-12(10)16/h1-4,10H,5-7H2,(H,14,15)
InChIKeyFVBFSDFMOWPXTK-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.52
Rot. Bonds3

About 2-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)acetamide

2-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)acetamide (PubChem CID 2916268) has the molecular formula C12H12FNO2S and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)acetamide
PubChem CID2916268
Molecular FormulaC12H12FNO2S
Molecular Weight253.30 g/mol
Exact Mass253.06
IUPAC Name2-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)acetamide
SMILESO=C(Cc1ccc(F)cc1)NC1CCSC1=O
InChIInChI=1S/C12H12FNO2S/c13-9-3-1-8(2-4-9)7-11(15)14-10-5-6-17-12(10)16/h1-4,10H,5-7H2,(H,14,15)
InChIKeyFVBFSDFMOWPXTK-UHFFFAOYSA-N
XLogP1.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-1-(1,3-thiazolidin-3-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 11722557
Ac-Cys(1)-Ala-Phe-Ile-Met-(1)
CID 71716470
N-(2-oxothiolan-3-yl)-2,2-diphenylacetamide
CID 3136355
N-[9-Benzyl-6-sec-butyl-12-methyl-3-(2-methylsulfanyl-ethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetraaza-cyclohexadec-15-yl]-acetamide
CID 44392554
4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-sulfanylcyclopentyl)sulfanylpentanamide
CID 85102817
Ac-D-Cys(1)-D-Ala-D-Phe-D-aIle-D-Met-(1)
CID 155517105
Ac-D-Cys(1)-D-Ala-D-Leu-D-Leu-D-Phe-(1)
CID 155562027
N-[2-(4-fluorophenyl)ethyl]-2-(thiophen-2-yl)acetamide
CID 808451
2-methyl-N-(2-oxothiolan-3-yl)benzamide
CID 2769113
N-(2-oxothiolan-3-yl)-3-phenylpropanamide
CID 2905735
(R)-3-Amino-4-(2-fluoro-phenyl)-1-thiazolidin-3-yl-butan-1-one
CID 44394238
N-(2-oxotetrahydrothiophen-3-yl)benzamide
CID 2843021

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)acetamide (CID 2916268) is 2-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)acetamide is O=C(Cc1ccc(F)cc1)NC1CCSC1=O.
What is the InChIKey of 2-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)acetamide?
The InChIKey is FVBFSDFMOWPXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2S/c13-9-3-1-8(2-4-9)7-11(15)14-10-5-6-17-12(10)16/h1-4,10H,5-7H2,(H,14,15).
What are the key properties of 2-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)acetamide?
2-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)acetamide has a molecular weight of 253.30 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)acetamide is sourced from PubChem (CID 2916268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).