3-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile

C13H12FNO3S — CID 64905176

IUPAC3-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCS(=O)(=O)C1)c1cccc(F)c1
InChIInChI=1S/C13H12FNO3S/c14-11-3-1-2-9(6-11)12(7-15)13(16)10-4-5-19(17,18)8-10/h1-3,6,10,12H,4-5,8H2
InChIKeyBYJOIOCQSSWBIX-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.44
Rot. Bonds3

About 3-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile

3-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile (PubChem CID 64905176) has the molecular formula C13H12FNO3S and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
PubChem CID64905176
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Name3-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCS(=O)(=O)C1)c1cccc(F)c1
InChIInChI=1S/C13H12FNO3S/c14-11-3-1-2-9(6-11)12(7-15)13(16)10-4-5-19(17,18)8-10/h1-3,6,10,12H,4-5,8H2
InChIKeyBYJOIOCQSSWBIX-UHFFFAOYSA-N
XLogP1.44
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-bromophenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile
CID 64905786
2-(3-fluorophenyl)-3-(2-methyloxolan-3-yl)-3-oxopropanenitrile
CID 79759575
(2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile
CID 93260173
(2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile
CID 94254516
3-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxopropanenitrile
CID 64905584
2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile
CID 64905376
3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 65018721
2-(3-fluorophenyl)-3-oxohexanenitrile
CID 43157077
3-(2,3-dichlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334550
N-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18157335
3-cyclohexyl-3-oxo-2-phenylpropanenitrile
CID 43156648
N-[2-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)ethyl]-2-methylpropan-2-amine
CID 79433164

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile (CID 64905176) is 3-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile is N#CC(C(=O)C1CCS(=O)(=O)C1)c1cccc(F)c1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
The InChIKey is BYJOIOCQSSWBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3S/c14-11-3-1-2-9(6-11)12(7-15)13(16)10-4-5-19(17,18)8-10/h1-3,6,10,12H,4-5,8H2.
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
3-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile has a molecular weight of 281.31 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 64905176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).