2-tert-butylsulfinyl-1-(4-fluorophenyl)propan-1-one

C13H17FO2S — CID 64638472

IUPAC2-tert-butylsulfinyl-1-(4-fluorophenyl)propan-1-one
SMILESCC(C(=O)c1ccc(F)cc1)S(=O)C(C)(C)C
InChIInChI=1S/C13H17FO2S/c1-9(17(16)13(2,3)4)12(15)10-5-7-11(14)8-6-10/h5-9H,1-4H3
InChIKeyHLZJUCJZCWUGQP-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.94
Rot. Bonds3

About 2-tert-butylsulfinyl-1-(4-fluorophenyl)propan-1-one

2-tert-butylsulfinyl-1-(4-fluorophenyl)propan-1-one (PubChem CID 64638472) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-tert-butylsulfinyl-1-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name2-tert-butylsulfinyl-1-(4-fluorophenyl)propan-1-one
PubChem CID64638472
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Name2-tert-butylsulfinyl-1-(4-fluorophenyl)propan-1-one
SMILESCC(C(=O)c1ccc(F)cc1)S(=O)C(C)(C)C
InChIInChI=1S/C13H17FO2S/c1-9(17(16)13(2,3)4)12(15)10-5-7-11(14)8-6-10/h5-9H,1-4H3
InChIKeyHLZJUCJZCWUGQP-UHFFFAOYSA-N
XLogP2.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-tert-butylsulfinyl-1-(4-fluorophenyl)propan-1-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-(4-bromophenyl)-2-tert-butylsulfinylpropan-1-one
CID 64640875
1-(4-fluorophenyl)-2-methylpentane-1,4-dione
CID 64720461
(2S)-1-(4-fluorophenyl)-2,3-dimethylbutan-1-one
CID 143361678
2-bromo-1-(4-fluorophenyl)-2-methylpropan-1-one
CID 13113175
1-(4-fluorophenyl)-2-methylpropan-1-one;sulfur dioxide
CID 158795498
tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate
CID 66337972
1-(4-ethylphenyl)-2-(4-fluorophenyl)sulfinylpropan-1-one
CID 64635745
1,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropan-1-one
CID 75056323
1,2-bis(4-fluorophenyl)-2-methylpropan-1-one
CID 64757736
tert-butyl N-[(1E,2S)-1-[(R)-tert-butylsulfinyl]imino-1-(4-fluorophenyl)propan-2-yl]carbamate
CID 134942547
2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one
CID 158594816
2-amino-1-(4-fluorophenyl)-3-methylbutan-1-one;hydrochloride
CID 174290426

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfinyl-1-(4-fluorophenyl)propan-1-one?
The IUPAC name of 2-tert-butylsulfinyl-1-(4-fluorophenyl)propan-1-one (CID 64638472) is 2-tert-butylsulfinyl-1-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 2-tert-butylsulfinyl-1-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 2-tert-butylsulfinyl-1-(4-fluorophenyl)propan-1-one is CC(C(=O)c1ccc(F)cc1)S(=O)C(C)(C)C.
What is the InChIKey of 2-tert-butylsulfinyl-1-(4-fluorophenyl)propan-1-one?
The InChIKey is HLZJUCJZCWUGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-9(17(16)13(2,3)4)12(15)10-5-7-11(14)8-6-10/h5-9H,1-4H3.
What are the key properties of 2-tert-butylsulfinyl-1-(4-fluorophenyl)propan-1-one?
2-tert-butylsulfinyl-1-(4-fluorophenyl)propan-1-one has a molecular weight of 256.34 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfinyl-1-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 64638472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).