4-(3,4-difluorophenyl)sulfanyl-1-phenylbutan-1-one

C16H14F2OS — CID 43224909

IUPAC4-(3,4-difluorophenyl)sulfanyl-1-phenylbutan-1-one
SMILESO=C(CCCSc1ccc(F)c(F)c1)c1ccccc1
InChIInChI=1S/C16H14F2OS/c17-14-9-8-13(11-15(14)18)20-10-4-7-16(19)12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2
InChIKeyRDWSHXJZSQLFIM-UHFFFAOYSA-N
MW292.35 g/mol
LogP4.72
Rot. Bonds6

About 4-(3,4-difluorophenyl)sulfanyl-1-phenylbutan-1-one

4-(3,4-difluorophenyl)sulfanyl-1-phenylbutan-1-one (PubChem CID 43224909) has the molecular formula C16H14F2OS and a molecular weight of 292.35 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)sulfanyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)sulfanyl-1-phenylbutan-1-one
PubChem CID43224909
Molecular FormulaC16H14F2OS
Molecular Weight292.35 g/mol
Exact Mass292.07
IUPAC Name4-(3,4-difluorophenyl)sulfanyl-1-phenylbutan-1-one
SMILESO=C(CCCSc1ccc(F)c(F)c1)c1ccccc1
InChIInChI=1S/C16H14F2OS/c17-14-9-8-13(11-15(14)18)20-10-4-7-16(19)12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2
InChIKeyRDWSHXJZSQLFIM-UHFFFAOYSA-N
XLogP4.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one
CID 43413037
5-(3,4-difluorophenyl)sulfanylpentan-2-one
CID 43425972
4-(3-bromophenyl)sulfanyl-1-phenylbutan-1-one
CID 63407535
5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid
CID 65260281
4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165396
2-(3,4-difluorophenyl)sulfanylethanol
CID 43392369
4-phenylsulfanyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one
CID 132539511
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8822661
1,15-diphenylpentadecane-1,15-dione
CID 159981687
1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone
CID 134059953
3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine
CID 61385791
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene
CID 161175426

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)sulfanyl-1-phenylbutan-1-one?
The IUPAC name of 4-(3,4-difluorophenyl)sulfanyl-1-phenylbutan-1-one (CID 43224909) is 4-(3,4-difluorophenyl)sulfanyl-1-phenylbutan-1-one.
What is the SMILES notation for 4-(3,4-difluorophenyl)sulfanyl-1-phenylbutan-1-one?
The canonical SMILES for 4-(3,4-difluorophenyl)sulfanyl-1-phenylbutan-1-one is O=C(CCCSc1ccc(F)c(F)c1)c1ccccc1.
What is the InChIKey of 4-(3,4-difluorophenyl)sulfanyl-1-phenylbutan-1-one?
The InChIKey is RDWSHXJZSQLFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2OS/c17-14-9-8-13(11-15(14)18)20-10-4-7-16(19)12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2.
What are the key properties of 4-(3,4-difluorophenyl)sulfanyl-1-phenylbutan-1-one?
4-(3,4-difluorophenyl)sulfanyl-1-phenylbutan-1-one has a molecular weight of 292.35 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)sulfanyl-1-phenylbutan-1-one is sourced from PubChem (CID 43224909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).