1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropan-1-one

C12H13F3O2S — CID 146008962

IUPAC1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropan-1-one
SMILESCOc1ccc(C(=O)CCSC)cc1C(F)(F)F
InChIInChI=1S/C12H13F3O2S/c1-17-11-4-3-8(10(16)5-6-18-2)7-9(11)12(13,14)15/h3-4,7H,5-6H2,1-2H3
InChIKeyGONWRSHYEVVKSQ-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.65
Rot. Bonds5

About 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropan-1-one

1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropan-1-one (PubChem CID 146008962) has the molecular formula C12H13F3O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropan-1-one
PubChem CID146008962
Molecular FormulaC12H13F3O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Name1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropan-1-one
SMILESCOc1ccc(C(=O)CCSC)cc1C(F)(F)F
InChIInChI=1S/C12H13F3O2S/c1-17-11-4-3-8(10(16)5-6-18-2)7-9(11)12(13,14)15/h3-4,7H,5-6H2,1-2H3
InChIKeyGONWRSHYEVVKSQ-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-1-[4-methoxy-3-(trifluoromethyl)phenyl]propan-1-one
CID 134626230
1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 116830849
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
1-[4-methoxy-3-(trifluoromethyl)phenyl]-3,5,5-trimethylhexan-1-one
CID 146008988
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one
CID 146008941
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146008972
1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one
CID 15365888
1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one
CID 104783510
1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206599
4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride
CID 87540126
1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one
CID 151393915
2-[2-(diethylamino)-2-oxoethyl]-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioic acid
CID 66593987

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropan-1-one (CID 146008962) is 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropan-1-one is COc1ccc(C(=O)CCSC)cc1C(F)(F)F.
What is the InChIKey of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropan-1-one?
The InChIKey is GONWRSHYEVVKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2S/c1-17-11-4-3-8(10(16)5-6-18-2)7-9(11)12(13,14)15/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropan-1-one?
1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropan-1-one has a molecular weight of 278.30 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 146008962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).