1-[2-phenylsulfanyl-5-(trifluoromethyl)phenyl]ethanone

C15H11F3OS — CID 101487379

IUPAC1-[2-phenylsulfanyl-5-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(C(F)(F)F)ccc1Sc1ccccc1
InChIInChI=1S/C15H11F3OS/c1-10(19)13-9-11(15(16,17)18)7-8-14(13)20-12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyMNWBTOFPWCDHSK-UHFFFAOYSA-N
MW296.31 g/mol
LogP5.06
Rot. Bonds3

About 1-[2-phenylsulfanyl-5-(trifluoromethyl)phenyl]ethanone

1-[2-phenylsulfanyl-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 101487379) has the molecular formula C15H11F3OS and a molecular weight of 296.31 g/mol. Its IUPAC name is 1-[2-phenylsulfanyl-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-phenylsulfanyl-5-(trifluoromethyl)phenyl]ethanone
PubChem CID101487379
Molecular FormulaC15H11F3OS
Molecular Weight296.31 g/mol
Exact Mass296.05
IUPAC Name1-[2-phenylsulfanyl-5-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(C(F)(F)F)ccc1Sc1ccccc1
InChIInChI=1S/C15H11F3OS/c1-10(19)13-9-11(15(16,17)18)7-8-14(13)20-12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyMNWBTOFPWCDHSK-UHFFFAOYSA-N
XLogP5.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.31
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Isopropylthioxanthone
CID 79633
Thioxanthone
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Methanone, (4-((4-methylphenyl)thio)phenyl)phenyl-
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2,4-Diethylthioxanthone
CID 122825
1-(4-(Phenylthio)phenyl)ethan-1-one
CID 66287
2-Phenyl-4H-1-benzothiopyran-4-one
CID 69914
1-(4-(Methylthio)phenyl)ethan-1-one
CID 74501
1-[4-(Phenylsulfinyl)phenyl]-1-ethanone
CID 1487167
S-(4-Methylphenyl) benzenecarbothioate
CID 25207
1-[4-(Benzenesulfonyl)phenyl]ethan-1-one
CID 265878
4-Isopropylthioxanthone
CID 158403
Phenacyl phenyl sulfide
CID 85338

Frequently Asked Questions

What is the IUPAC name of 1-[2-phenylsulfanyl-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[2-phenylsulfanyl-5-(trifluoromethyl)phenyl]ethanone (CID 101487379) is 1-[2-phenylsulfanyl-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-phenylsulfanyl-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[2-phenylsulfanyl-5-(trifluoromethyl)phenyl]ethanone is CC(=O)c1cc(C(F)(F)F)ccc1Sc1ccccc1.
What is the InChIKey of 1-[2-phenylsulfanyl-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is MNWBTOFPWCDHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3OS/c1-10(19)13-9-11(15(16,17)18)7-8-14(13)20-12-5-3-2-4-6-12/h2-9H,1H3.
What are the key properties of 1-[2-phenylsulfanyl-5-(trifluoromethyl)phenyl]ethanone?
1-[2-phenylsulfanyl-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 296.31 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-phenylsulfanyl-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 101487379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).