1-(4-chlorophenoxy)-3-methyl-3-(trifluoromethylsulfanyl)butan-2-one

C12H12ClF3O2S — CID 13117302

IUPAC1-(4-chlorophenoxy)-3-methyl-3-(trifluoromethylsulfanyl)butan-2-one
SMILESCC(C)(SC(F)(F)F)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClF3O2S/c1-11(2,19-12(14,15)16)10(17)7-18-9-5-3-8(13)4-6-9/h3-6H,7H2,1-2H3
InChIKeyBHNLZPBKVFRAGR-UHFFFAOYSA-N
MW312.74 g/mol
LogP4.32
Rot. Bonds5

About 1-(4-chlorophenoxy)-3-methyl-3-(trifluoromethylsulfanyl)butan-2-one

1-(4-chlorophenoxy)-3-methyl-3-(trifluoromethylsulfanyl)butan-2-one (PubChem CID 13117302) has the molecular formula C12H12ClF3O2S and a molecular weight of 312.74 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-methyl-3-(trifluoromethylsulfanyl)butan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3-methyl-3-(trifluoromethylsulfanyl)butan-2-one
PubChem CID13117302
Molecular FormulaC12H12ClF3O2S
Molecular Weight312.74 g/mol
Exact Mass312.02
IUPAC Name1-(4-chlorophenoxy)-3-methyl-3-(trifluoromethylsulfanyl)butan-2-one
SMILESCC(C)(SC(F)(F)F)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClF3O2S/c1-11(2,19-12(14,15)16)10(17)7-18-9-5-3-8(13)4-6-9/h3-6H,7H2,1-2H3
InChIKeyBHNLZPBKVFRAGR-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-methyl-3-(trifluoromethylsulfanyl)butan-2-one?
The IUPAC name of 1-(4-chlorophenoxy)-3-methyl-3-(trifluoromethylsulfanyl)butan-2-one (CID 13117302) is 1-(4-chlorophenoxy)-3-methyl-3-(trifluoromethylsulfanyl)butan-2-one.
What is the SMILES notation for 1-(4-chlorophenoxy)-3-methyl-3-(trifluoromethylsulfanyl)butan-2-one?
The canonical SMILES for 1-(4-chlorophenoxy)-3-methyl-3-(trifluoromethylsulfanyl)butan-2-one is CC(C)(SC(F)(F)F)C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenoxy)-3-methyl-3-(trifluoromethylsulfanyl)butan-2-one?
The InChIKey is BHNLZPBKVFRAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O2S/c1-11(2,19-12(14,15)16)10(17)7-18-9-5-3-8(13)4-6-9/h3-6H,7H2,1-2H3.
What are the key properties of 1-(4-chlorophenoxy)-3-methyl-3-(trifluoromethylsulfanyl)butan-2-one?
1-(4-chlorophenoxy)-3-methyl-3-(trifluoromethylsulfanyl)butan-2-one has a molecular weight of 312.74 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3-methyl-3-(trifluoromethylsulfanyl)butan-2-one is sourced from PubChem (CID 13117302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).