4-phenylsulfanyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one

C17H15F3O2S — CID 132539511

IUPAC4-phenylsulfanyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one
SMILESO=C(CCCSc1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H15F3O2S/c18-17(19,20)22-14-10-8-13(9-11-14)16(21)7-4-12-23-15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12H2
InChIKeyXVSRNFYXANGUFQ-UHFFFAOYSA-N
MW340.37 g/mol
LogP5.34
Rot. Bonds7

About 4-phenylsulfanyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one

4-phenylsulfanyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one (PubChem CID 132539511) has the molecular formula C17H15F3O2S and a molecular weight of 340.37 g/mol. Its IUPAC name is 4-phenylsulfanyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one.

Molecular Properties

Compound Name4-phenylsulfanyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one
PubChem CID132539511
Molecular FormulaC17H15F3O2S
Molecular Weight340.37 g/mol
Exact Mass340.07
IUPAC Name4-phenylsulfanyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one
SMILESO=C(CCCSc1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H15F3O2S/c18-17(19,20)22-14-10-8-13(9-11-14)16(21)7-4-12-23-15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12H2
InChIKeyXVSRNFYXANGUFQ-UHFFFAOYSA-N
XLogP5.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.37
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione
CID 10502949
3-phenylsulfanyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 24584153
1-[4-(trifluoromethoxy)phenyl]nonan-1-one
CID 114966864
CID 175394563
CID 175394563
4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one
CID 43413037
4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one
CID 114965085
1-(4-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutan-1-one
CID 43218855
4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165396
4-(3-bromophenyl)sulfanyl-1-phenylbutan-1-one
CID 63407535
4-(3,4-difluorophenyl)sulfanyl-1-phenylbutan-1-one
CID 43224909
4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanyl]benzamide
CID 175987906
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899

Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one?
The IUPAC name of 4-phenylsulfanyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one (CID 132539511) is 4-phenylsulfanyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one.
What is the SMILES notation for 4-phenylsulfanyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one?
The canonical SMILES for 4-phenylsulfanyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one is O=C(CCCSc1ccccc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-phenylsulfanyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one?
The InChIKey is XVSRNFYXANGUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O2S/c18-17(19,20)22-14-10-8-13(9-11-14)16(21)7-4-12-23-15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12H2.
What are the key properties of 4-phenylsulfanyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one?
4-phenylsulfanyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one has a molecular weight of 340.37 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one is sourced from PubChem (CID 132539511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).