1-[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-one

C12H13F3O2S — CID 116615978

IUPAC1-[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(OCCSC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2S/c1-9(16)8-10-2-4-11(5-3-10)17-6-7-18-12(13,14)15/h2-5H,6-8H2,1H3
InChIKeyCECHXDODUROWIZ-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.45
Rot. Bonds6

About 1-[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-one

1-[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-one (PubChem CID 116615978) has the molecular formula C12H13F3O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is 1-[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-one
PubChem CID116615978
Molecular FormulaC12H13F3O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Name1-[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(OCCSC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2S/c1-9(16)8-10-2-4-11(5-3-10)17-6-7-18-12(13,14)15/h2-5H,6-8H2,1H3
InChIKeyCECHXDODUROWIZ-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.45
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

N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
CID 116614952
N-[[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine
CID 116614951
N-[2-[4-(2-oxopropyl)phenoxy]ethyl]acetamide
CID 70467709
1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-one;hydrochloride
CID 3079549
1-[4-(ethoxymethoxy)phenyl]propan-2-one
CID 115495404
1-[4-(2-ethyl-2-hydroxybutoxy)phenyl]propan-2-one
CID 114493928
4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid
CID 115493805
1-[4-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-one
CID 106725005
N-[2-[4-(2-oxopropyl)phenoxy]ethyl]methanesulfonamide
CID 70468040
1-[4-[(3,5-difluorophenyl)methoxy]phenyl]propan-2-one
CID 105403559
1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one
CID 70526687
N-[[2-bromo-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 116615156

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-one?
The IUPAC name of 1-[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-one (CID 116615978) is 1-[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-one?
The canonical SMILES for 1-[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-one is CC(=O)Cc1ccc(OCCSC(F)(F)F)cc1.
What is the InChIKey of 1-[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-one?
The InChIKey is CECHXDODUROWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2S/c1-9(16)8-10-2-4-11(5-3-10)17-6-7-18-12(13,14)15/h2-5H,6-8H2,1H3.
What are the key properties of 1-[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-one?
1-[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-one has a molecular weight of 278.30 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-one is sourced from PubChem (CID 116615978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).