3-[3-(4-fluorophenyl)sulfanylphenyl]cyclobutan-1-one

C16H13FOS — CID 57196532

IUPAC3-[3-(4-fluorophenyl)sulfanylphenyl]cyclobutan-1-one
SMILESO=C1CC(c2cccc(Sc3ccc(F)cc3)c2)C1
InChIInChI=1S/C16H13FOS/c17-13-4-6-15(7-5-13)19-16-3-1-2-11(10-16)12-8-14(18)9-12/h1-7,10,12H,8-9H2
InChIKeyXUZZIUFELYXAMG-UHFFFAOYSA-N
MW272.34 g/mol
LogP4.42
Rot. Bonds3

About 3-[3-(4-fluorophenyl)sulfanylphenyl]cyclobutan-1-one

3-[3-(4-fluorophenyl)sulfanylphenyl]cyclobutan-1-one (PubChem CID 57196532) has the molecular formula C16H13FOS and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)sulfanylphenyl]cyclobutan-1-one.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)sulfanylphenyl]cyclobutan-1-one
PubChem CID57196532
Molecular FormulaC16H13FOS
Molecular Weight272.34 g/mol
Exact Mass272.07
IUPAC Name3-[3-(4-fluorophenyl)sulfanylphenyl]cyclobutan-1-one
SMILESO=C1CC(c2cccc(Sc3ccc(F)cc3)c2)C1
InChIInChI=1S/C16H13FOS/c17-13-4-6-15(7-5-13)19-16-3-1-2-11(10-16)12-8-14(18)9-12/h1-7,10,12H,8-9H2
InChIKeyXUZZIUFELYXAMG-UHFFFAOYSA-N
XLogP4.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-5-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)cyclohex-2-en-1-one
CID 44144019
S-Phenyl 3-phenylpropanethioate
CID 570502
S-(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanethioate
CID 11404789
2,2-Bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]-3-phenylcyclobutan-1-one
CID 86199480
2,2,2-Trifluoro-1-(3-phenyl-2,3-dihydro-1-benzothiophen-2-yl)ethanone
CID 135036231
S-phenyl 2-(4-fluorophenyl)ethanethioate
CID 135072642
S-(4-methylphenyl) 2-(4-fluorophenyl)propanethioate
CID 164668754
4-Phenyl-1-phenylsulfanylbutan-2-one
CID 10801089
4-Phenyl-4-(phenylsulfanyl)-2-butanone
CID 12754941
S-(4-methylphenyl) 2-phenylpropanethioate
CID 164670935
1-[(2,5-Dimethylphenyl)sulfanyl]-3-(2-fluorophenyl)propan-2-one
CID 43802501
5-(4-Fluorophenyl)-3-(4-methylsulfanylphenyl)cyclohex-2-en-1-one
CID 73756157

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)sulfanylphenyl]cyclobutan-1-one?
The IUPAC name of 3-[3-(4-fluorophenyl)sulfanylphenyl]cyclobutan-1-one (CID 57196532) is 3-[3-(4-fluorophenyl)sulfanylphenyl]cyclobutan-1-one.
What is the SMILES notation for 3-[3-(4-fluorophenyl)sulfanylphenyl]cyclobutan-1-one?
The canonical SMILES for 3-[3-(4-fluorophenyl)sulfanylphenyl]cyclobutan-1-one is O=C1CC(c2cccc(Sc3ccc(F)cc3)c2)C1.
What is the InChIKey of 3-[3-(4-fluorophenyl)sulfanylphenyl]cyclobutan-1-one?
The InChIKey is XUZZIUFELYXAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FOS/c17-13-4-6-15(7-5-13)19-16-3-1-2-11(10-16)12-8-14(18)9-12/h1-7,10,12H,8-9H2.
What are the key properties of 3-[3-(4-fluorophenyl)sulfanylphenyl]cyclobutan-1-one?
3-[3-(4-fluorophenyl)sulfanylphenyl]cyclobutan-1-one has a molecular weight of 272.34 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)sulfanylphenyl]cyclobutan-1-one is sourced from PubChem (CID 57196532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).