1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one

C12H12ClF3O2S — CID 170836617

IUPAC1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCCOc1cccc(SC(F)(F)F)c1CC(=O)CCl
InChIInChI=1S/C12H12ClF3O2S/c1-2-18-10-4-3-5-11(19-12(14,15)16)9(10)6-8(17)7-13/h3-5H,2,6-7H2,1H3
InChIKeyCJZNEXCHSFJDPU-UHFFFAOYSA-N
MW312.74 g/mol
LogP4.05
Rot. Bonds6

About 1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one

1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 170836617) has the molecular formula C12H12ClF3O2S and a molecular weight of 312.74 g/mol. Its IUPAC name is 1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID170836617
Molecular FormulaC12H12ClF3O2S
Molecular Weight312.74 g/mol
Exact Mass312.02
IUPAC Name1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCCOc1cccc(SC(F)(F)F)c1CC(=O)CCl
InChIInChI=1S/C12H12ClF3O2S/c1-2-18-10-4-3-5-11(19-12(14,15)16)9(10)6-8(17)7-13/h3-5H,2,6-7H2,1H3
InChIKeyCJZNEXCHSFJDPU-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-chloro-3-[2-ethoxy-6-(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-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641228
ethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate
CID 134640873
1-chloro-3-[2-nitro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836748
1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836532
1-chloro-3-[2-(trifluoromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836565
1-chloro-3-(3-ethoxy-2-methylphenyl)propan-2-one
CID 134616941
1-[2-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640944
1-bromo-3-[2-chloro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616251
1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one
CID 134615507
1-(3-chloropropyl)-2-ethoxy-3-(trifluoromethylsulfanyl)benzene
CID 166640947
2-ethoxy-3-(trifluoromethylsulfanyl)benzoate
CID 170682154
1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640798

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 170836617) is 1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one is CCOc1cccc(SC(F)(F)F)c1CC(=O)CCl.
What is the InChIKey of 1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is CJZNEXCHSFJDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O2S/c1-2-18-10-4-3-5-11(19-12(14,15)16)9(10)6-8(17)7-13/h3-5H,2,6-7H2,1H3.
What are the key properties of 1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 312.74 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 170836617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).