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

C12H12ClF3OS — CID 166640923

IUPAC1-chloro-1-[3-ethyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCCc1cccc(C(Cl)C(C)=O)c1SC(F)(F)F
InChIInChI=1S/C12H12ClF3OS/c1-3-8-5-4-6-9(10(13)7(2)17)11(8)18-12(14,15)16/h4-6,10H,3H2,1-2H3
InChIKeyOEDFBMWZFCXXPQ-UHFFFAOYSA-N
MW296.74 g/mol
LogP4.73
Rot. Bonds4

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

1-chloro-1-[3-ethyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 166640923) has the molecular formula C12H12ClF3OS and a molecular weight of 296.74 g/mol. Its IUPAC name is 1-chloro-1-[3-ethyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-1-[3-ethyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID166640923
Molecular FormulaC12H12ClF3OS
Molecular Weight296.74 g/mol
Exact Mass296.02
IUPAC Name1-chloro-1-[3-ethyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCCc1cccc(C(Cl)C(C)=O)c1SC(F)(F)F
InChIInChI=1S/C12H12ClF3OS/c1-3-8-5-4-6-9(10(13)7(2)17)11(8)18-12(14,15)16/h4-6,10H,3H2,1-2H3
InChIKeyOEDFBMWZFCXXPQ-UHFFFAOYSA-N
XLogP4.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640557
ethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate
CID 134644937
1-chloro-1-[3-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641608
ethyl 2-(1-chloro-2-oxopropyl)-6-(trifluoromethylsulfanyl)benzoate
CID 134640869
2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 131474693
1-[3-bromo-2-(trifluoromethyl)phenyl]-1-chloropropan-2-one
CID 118854849
3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid
CID 170837652
1-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640439
1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640502
1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one
CID 130925789
1-[3-fluoro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640681
1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one
CID 130837007

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-[3-ethyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-chloro-1-[3-ethyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 166640923) is 1-chloro-1-[3-ethyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-chloro-1-[3-ethyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-chloro-1-[3-ethyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one is CCc1cccc(C(Cl)C(C)=O)c1SC(F)(F)F.
What is the InChIKey of 1-chloro-1-[3-ethyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is OEDFBMWZFCXXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3OS/c1-3-8-5-4-6-9(10(13)7(2)17)11(8)18-12(14,15)16/h4-6,10H,3H2,1-2H3.
What are the key properties of 1-chloro-1-[3-ethyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-chloro-1-[3-ethyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 296.74 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-[3-ethyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 166640923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).