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

C11H10ClF3O2S — CID 170837563

IUPAC1-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCOc1cc(SC(F)(F)F)ccc1C(Cl)C(C)=O
InChIInChI=1S/C11H10ClF3O2S/c1-6(16)10(12)8-4-3-7(5-9(8)17-2)18-11(13,14)15/h3-5,10H,1-2H3
InChIKeyKBHFFXSPIPIALL-UHFFFAOYSA-N
MW298.71 g/mol
LogP4.18
Rot. Bonds4

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

1-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 170837563) has the molecular formula C11H10ClF3O2S and a molecular weight of 298.71 g/mol. Its IUPAC name is 1-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID170837563
Molecular FormulaC11H10ClF3O2S
Molecular Weight298.71 g/mol
Exact Mass298.00
IUPAC Name1-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCOc1cc(SC(F)(F)F)ccc1C(Cl)C(C)=O
InChIInChI=1S/C11H10ClF3O2S/c1-6(16)10(12)8-4-3-7(5-9(8)17-2)18-11(13,14)15/h3-5,10H,1-2H3
InChIKeyKBHFFXSPIPIALL-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.71
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640531
1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640502
1-chloro-1-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641601
1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837180
1-chloro-1-[4-methylsulfanyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641078
1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134615671
1-bromo-1-[2-hydroxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837283
1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640577
2-methoxy-5-(trifluoromethylsulfanyl)aniline
CID 155258853
1-[3-amino-5-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 118854842
1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one
CID 166640934
1-chloro-1-(2-hydroxy-5-methoxyphenyl)propan-2-one
CID 131010117

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 170837563) is 1-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one is COc1cc(SC(F)(F)F)ccc1C(Cl)C(C)=O.
What is the InChIKey of 1-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is KBHFFXSPIPIALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O2S/c1-6(16)10(12)8-4-3-7(5-9(8)17-2)18-11(13,14)15/h3-5,10H,1-2H3.
What are the key properties of 1-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 298.71 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 170837563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).