1-(3-methoxyphenyl)-2-(trifluoromethylsulfanyl)ethanone

C10H9F3O2S — CID 122399701

IUPAC1-(3-methoxyphenyl)-2-(trifluoromethylsulfanyl)ethanone
SMILESCOc1cccc(C(=O)CSC(F)(F)F)c1
InChIInChI=1S/C10H9F3O2S/c1-15-8-4-2-3-7(5-8)9(14)6-16-10(11,12)13/h2-5H,6H2,1H3
InChIKeyIONYYBVXTOSIFY-UHFFFAOYSA-N
MW250.24 g/mol
LogP3.13
Rot. Bonds4

About 1-(3-methoxyphenyl)-2-(trifluoromethylsulfanyl)ethanone

1-(3-methoxyphenyl)-2-(trifluoromethylsulfanyl)ethanone (PubChem CID 122399701) has the molecular formula C10H9F3O2S and a molecular weight of 250.24 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-(trifluoromethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-(trifluoromethylsulfanyl)ethanone
PubChem CID122399701
Molecular FormulaC10H9F3O2S
Molecular Weight250.24 g/mol
Exact Mass250.03
IUPAC Name1-(3-methoxyphenyl)-2-(trifluoromethylsulfanyl)ethanone
SMILESCOc1cccc(C(=O)CSC(F)(F)F)c1
InChIInChI=1S/C10H9F3O2S/c1-15-8-4-2-3-7(5-8)9(14)6-16-10(11,12)13/h2-5H,6H2,1H3
InChIKeyIONYYBVXTOSIFY-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-methoxyphenyl)-2-(trifluoromethylsulfanyl)ethanone 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

3-Methoxyacetophenone
CID 11460
Chalcone, 3'-methoxy-(7CI,8CI)
CID 5863209
2,4-Butanedione, 1,1,1-trifluoro-4-(4-methoxyphenyl)-
CID 139903
3'-Methoxypropiophenone
CID 584765
1-(3-Methoxyphenyl)-2-(phenylsulfonyl)ethanone
CID 16750524
2-(3,4-Dimethoxyphenyl)-2-oxoethyl thiocyanate
CID 596635
O-ethyl [2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethanethioate
CID 10707192
2-Propen-1-one, 1,3-bis(3-methoxyphenyl)-
CID 6213999
3-(Trifluoromethoxy)benzaldehyde
CID 605139
2-(4-Methoxyphenyl)-2-oxoethyl thiocyanate
CID 5024568
2-[(3-Methoxyphenyl)-oxomethyl]-3,3-bis(methylthio)-2-propenenitrile
CID 2819095
2-Mercapto-1-(4-methoxyphenyl)ethanone
CID 15721949

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-(trifluoromethylsulfanyl)ethanone?
The IUPAC name of 1-(3-methoxyphenyl)-2-(trifluoromethylsulfanyl)ethanone (CID 122399701) is 1-(3-methoxyphenyl)-2-(trifluoromethylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-(trifluoromethylsulfanyl)ethanone?
The canonical SMILES for 1-(3-methoxyphenyl)-2-(trifluoromethylsulfanyl)ethanone is COc1cccc(C(=O)CSC(F)(F)F)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-(trifluoromethylsulfanyl)ethanone?
The InChIKey is IONYYBVXTOSIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2S/c1-15-8-4-2-3-7(5-8)9(14)6-16-10(11,12)13/h2-5H,6H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)-2-(trifluoromethylsulfanyl)ethanone?
1-(3-methoxyphenyl)-2-(trifluoromethylsulfanyl)ethanone has a molecular weight of 250.24 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-(trifluoromethylsulfanyl)ethanone is sourced from PubChem (CID 122399701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).