1-butan-2-ylsulfanyl-3-(4-fluorophenyl)propan-2-one

C13H17FOS — CID 43802024

IUPAC1-butan-2-ylsulfanyl-3-(4-fluorophenyl)propan-2-one
SMILESCCC(C)SCC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H17FOS/c1-3-10(2)16-9-13(15)8-11-4-6-12(14)7-5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyBEISUPGPZHQSDG-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.47
Rot. Bonds6

About 1-butan-2-ylsulfanyl-3-(4-fluorophenyl)propan-2-one

1-butan-2-ylsulfanyl-3-(4-fluorophenyl)propan-2-one (PubChem CID 43802024) has the molecular formula C13H17FOS and a molecular weight of 240.34 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-3-(4-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-3-(4-fluorophenyl)propan-2-one
PubChem CID43802024
Molecular FormulaC13H17FOS
Molecular Weight240.34 g/mol
Exact Mass240.10
IUPAC Name1-butan-2-ylsulfanyl-3-(4-fluorophenyl)propan-2-one
SMILESCCC(C)SCC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H17FOS/c1-3-10(2)16-9-13(15)8-11-4-6-12(14)7-5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyBEISUPGPZHQSDG-UHFFFAOYSA-N
XLogP3.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethylsulfanyl-3-(4-fluorophenyl)propan-2-one
CID 43802012
1-butan-2-ylsulfanyl-3-(3-chlorophenyl)propan-2-one
CID 65136512
1-(4-fluorophenyl)-4-methylheptan-2-one
CID 62622075
1-(4-fluorophenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropan-2-one
CID 66103856
1-butan-2-ylsulfanyl-3-(2-methoxyphenyl)propan-2-one
CID 65136628
1-[butan-2-yl(ethyl)amino]-3-(4-fluorophenyl)propan-2-one
CID 43795966
1-(4-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one
CID 65134686
1-butan-2-ylsulfanyl-3-(2,3-dichlorophenyl)propan-2-one
CID 107307896
2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone
CID 43412521
1-(4-fluorophenyl)pentane-2,4-dione
CID 57447744
1-(ethylamino)-3-(4-fluorophenyl)propan-2-one
CID 116562482
N'-[2-(4-fluorophenyl)acetyl]-2-methylbutanehydrazide
CID 47141193

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanyl-3-(4-fluorophenyl)propan-2-one?
The IUPAC name of 1-butan-2-ylsulfanyl-3-(4-fluorophenyl)propan-2-one (CID 43802024) is 1-butan-2-ylsulfanyl-3-(4-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-butan-2-ylsulfanyl-3-(4-fluorophenyl)propan-2-one?
The canonical SMILES for 1-butan-2-ylsulfanyl-3-(4-fluorophenyl)propan-2-one is CCC(C)SCC(=O)Cc1ccc(F)cc1.
What is the InChIKey of 1-butan-2-ylsulfanyl-3-(4-fluorophenyl)propan-2-one?
The InChIKey is BEISUPGPZHQSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FOS/c1-3-10(2)16-9-13(15)8-11-4-6-12(14)7-5-11/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 1-butan-2-ylsulfanyl-3-(4-fluorophenyl)propan-2-one?
1-butan-2-ylsulfanyl-3-(4-fluorophenyl)propan-2-one has a molecular weight of 240.34 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-3-(4-fluorophenyl)propan-2-one is sourced from PubChem (CID 43802024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).