3-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylpropanethioamide

C11H12FNO3S2 — CID 82182267

IUPAC3-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylpropanethioamide
SMILESNC(=S)CCS(=O)(=O)CC(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12FNO3S2/c12-9-3-1-8(2-4-9)10(14)7-18(15,16)6-5-11(13)17/h1-4H,5-7H2,(H2,13,17)
InChIKeyKDSCKELAJVSGHO-UHFFFAOYSA-N
MW289.35 g/mol
LogP1.10
Rot. Bonds6

About 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylpropanethioamide

3-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylpropanethioamide (PubChem CID 82182267) has the molecular formula C11H12FNO3S2 and a molecular weight of 289.35 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylpropanethioamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylpropanethioamide
PubChem CID82182267
Molecular FormulaC11H12FNO3S2
Molecular Weight289.35 g/mol
Exact Mass289.02
IUPAC Name3-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylpropanethioamide
SMILESNC(=S)CCS(=O)(=O)CC(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12FNO3S2/c12-9-3-1-8(2-4-9)10(14)7-18(15,16)6-5-11(13)17/h1-4H,5-7H2,(H2,13,17)
InChIKeyKDSCKELAJVSGHO-UHFFFAOYSA-N
XLogP1.10
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylpropanethioamide 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-(Methylsulfonyl)acetophenone
CID 19457
Mls002920051
CID 279561
1-(4-Fluorophenyl)-2-(methylsulfonyl)-1-ethanone
CID 1488246
2-(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)-1-phenylethan-1-one
CID 71443515
1-Phenyl-2-triflyl-ethanone
CID 11637414
1-Phenyl-2-[(trifluoromethyl)sulfonyl]-1-propanone
CID 11043691
2-(Ethanesulfonyl)-1-phenylethan-1-one
CID 19033550
1-(3-Fluorophenyl)-2-(methylsulfonyl)ethanone
CID 2774722
2-[(4-Fluorophenyl)methylsulfonyl]-1-phenylethanone
CID 11243300
2-(2-Fluorophenyl)-2-oxoethanesulfonamide
CID 115029878
2-(Dimethyl-lambda4-sulfanylidene)-1-phenyl-2-(trifluoromethylsulfonyl)ethanone
CID 134920449
1-(4-Fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylethanone
CID 135087005

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylpropanethioamide?
The IUPAC name of 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylpropanethioamide (CID 82182267) is 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylpropanethioamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylpropanethioamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylpropanethioamide is NC(=S)CCS(=O)(=O)CC(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylpropanethioamide?
The InChIKey is KDSCKELAJVSGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3S2/c12-9-3-1-8(2-4-9)10(14)7-18(15,16)6-5-11(13)17/h1-4H,5-7H2,(H2,13,17).
What are the key properties of 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylpropanethioamide?
3-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylpropanethioamide has a molecular weight of 289.35 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylpropanethioamide is sourced from PubChem (CID 82182267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).