1-tert-butylsulfinyl-3-(2-fluorophenyl)propan-2-one

C13H17FO2S — CID 64638868

IUPAC1-tert-butylsulfinyl-3-(2-fluorophenyl)propan-2-one
SMILESCC(C)(C)S(=O)CC(=O)Cc1ccccc1F
InChIInChI=1S/C13H17FO2S/c1-13(2,3)17(16)9-11(15)8-10-6-4-5-7-12(10)14/h4-7H,8-9H2,1-3H3
InChIKeyKPBBWEGLEUEQFD-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.48
Rot. Bonds4

About 1-tert-butylsulfinyl-3-(2-fluorophenyl)propan-2-one

1-tert-butylsulfinyl-3-(2-fluorophenyl)propan-2-one (PubChem CID 64638868) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-tert-butylsulfinyl-3-(2-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-tert-butylsulfinyl-3-(2-fluorophenyl)propan-2-one
PubChem CID64638868
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Name1-tert-butylsulfinyl-3-(2-fluorophenyl)propan-2-one
SMILESCC(C)(C)S(=O)CC(=O)Cc1ccccc1F
InChIInChI=1S/C13H17FO2S/c1-13(2,3)17(16)9-11(15)8-10-6-4-5-7-12(10)14/h4-7H,8-9H2,1-3H3
InChIKeyKPBBWEGLEUEQFD-UHFFFAOYSA-N
XLogP2.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-tert-butylsulfinyl-3-(2-fluorophenyl)propan-2-one 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

1-benzylsulfinyl-3-(2-fluorophenyl)propan-2-one
CID 64638454
carbonic acid;1-ethyl-2-fluorobenzene
CID 174964119
1-(2-fluorophenyl)-3-thiophen-2-ylpropan-2-one
CID 62502351
7-amino-1-(2-fluorophenyl)-5,5-dimethylheptan-2-one
CID 116574862
1-(2-fluorophenyl)-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propan-2-one
CID 112588325
1-(2-fluorophenyl)-3-(2-fluorophenyl)sulfonylpropan-2-one
CID 64642533
1-(2-fluorophenyl)octan-2-one
CID 62620630
N-(2,2-dimethylpropyl)-2-(2-fluorophenyl)acetamide
CID 110472861
1-(2-fluorophenyl)-6-methylheptane-2,4-dione
CID 58474750
3-[3-(2-fluorophenyl)-2-oxopropyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 55204651
1-(2-fluorophenyl)-3-(2-methylpropoxy)propan-2-one
CID 43798706
(2,3,4,5,6-pentafluorophenyl) 2-(2-fluorophenyl)acetate
CID 154723270

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfinyl-3-(2-fluorophenyl)propan-2-one?
The IUPAC name of 1-tert-butylsulfinyl-3-(2-fluorophenyl)propan-2-one (CID 64638868) is 1-tert-butylsulfinyl-3-(2-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-tert-butylsulfinyl-3-(2-fluorophenyl)propan-2-one?
The canonical SMILES for 1-tert-butylsulfinyl-3-(2-fluorophenyl)propan-2-one is CC(C)(C)S(=O)CC(=O)Cc1ccccc1F.
What is the InChIKey of 1-tert-butylsulfinyl-3-(2-fluorophenyl)propan-2-one?
The InChIKey is KPBBWEGLEUEQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-13(2,3)17(16)9-11(15)8-10-6-4-5-7-12(10)14/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-tert-butylsulfinyl-3-(2-fluorophenyl)propan-2-one?
1-tert-butylsulfinyl-3-(2-fluorophenyl)propan-2-one has a molecular weight of 256.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfinyl-3-(2-fluorophenyl)propan-2-one is sourced from PubChem (CID 64638868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).