8-(1-aminoethyl)-2-ethylsulfanyl-3-methyl-6-(trifluoromethyl)chromen-4-one

C15H16F3NO2S — CID 174205899

IUPAC8-(1-aminoethyl)-2-ethylsulfanyl-3-methyl-6-(trifluoromethyl)chromen-4-one
SMILESCCSc1oc2c(C(C)N)cc(C(F)(F)F)cc2c(=O)c1C
InChIInChI=1S/C15H16F3NO2S/c1-4-22-14-7(2)12(20)11-6-9(15(16,17)18)5-10(8(3)19)13(11)21-14/h5-6,8H,4,19H2,1-3H3
InChIKeyZASPBKSLVKZWEU-UHFFFAOYSA-N
MW331.36 g/mol
LogP4.25
Rot. Bonds3

About 8-(1-aminoethyl)-2-ethylsulfanyl-3-methyl-6-(trifluoromethyl)chromen-4-one

8-(1-aminoethyl)-2-ethylsulfanyl-3-methyl-6-(trifluoromethyl)chromen-4-one (PubChem CID 174205899) has the molecular formula C15H16F3NO2S and a molecular weight of 331.36 g/mol. Its IUPAC name is 8-(1-aminoethyl)-2-ethylsulfanyl-3-methyl-6-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name8-(1-aminoethyl)-2-ethylsulfanyl-3-methyl-6-(trifluoromethyl)chromen-4-one
PubChem CID174205899
Molecular FormulaC15H16F3NO2S
Molecular Weight331.36 g/mol
Exact Mass331.09
IUPAC Name8-(1-aminoethyl)-2-ethylsulfanyl-3-methyl-6-(trifluoromethyl)chromen-4-one
SMILESCCSc1oc2c(C(C)N)cc(C(F)(F)F)cc2c(=O)c1C
InChIInChI=1S/C15H16F3NO2S/c1-4-22-14-7(2)12(20)11-6-9(15(16,17)18)5-10(8(3)19)13(11)21-14/h5-6,8H,4,19H2,1-3H3
InChIKeyZASPBKSLVKZWEU-UHFFFAOYSA-N
XLogP4.25
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-(1-aminoethyl)-2-ethylsulfanyl-3-methyl-6-(trifluoromethyl)chromen-4-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

8-[(1R)-1-aminoethyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3,6-dimethylchromen-4-one
CID 176864813
1-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
CID 18543623
8-(1-aminoethyl)-3,6-dimethyl-2-(2-methylpyrazol-3-yl)chromen-4-one
CID 174203302
(1R)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine
CID 129373327
6-chloro-3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 166111505
1-[1-ethyl-5-(trifluoromethyl)indol-3-yl]ethanamine
CID 117120942
1-[3,5-bis(trifluoromethyl)phenyl]-2-ethylsulfanylethanamine
CID 64615079
8-(1-aminoethyl)-3,6-dimethyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]chromen-4-one
CID 170339305
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790
1-ethyl-3-ethylsulfanyl-5-(trifluoromethyl)benzene
CID 91876365
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanamine
CID 71074670
1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
CID 43825554

Frequently Asked Questions

What is the IUPAC name of 8-(1-aminoethyl)-2-ethylsulfanyl-3-methyl-6-(trifluoromethyl)chromen-4-one?
The IUPAC name of 8-(1-aminoethyl)-2-ethylsulfanyl-3-methyl-6-(trifluoromethyl)chromen-4-one (CID 174205899) is 8-(1-aminoethyl)-2-ethylsulfanyl-3-methyl-6-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 8-(1-aminoethyl)-2-ethylsulfanyl-3-methyl-6-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 8-(1-aminoethyl)-2-ethylsulfanyl-3-methyl-6-(trifluoromethyl)chromen-4-one is CCSc1oc2c(C(C)N)cc(C(F)(F)F)cc2c(=O)c1C.
What is the InChIKey of 8-(1-aminoethyl)-2-ethylsulfanyl-3-methyl-6-(trifluoromethyl)chromen-4-one?
The InChIKey is ZASPBKSLVKZWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2S/c1-4-22-14-7(2)12(20)11-6-9(15(16,17)18)5-10(8(3)19)13(11)21-14/h5-6,8H,4,19H2,1-3H3.
What are the key properties of 8-(1-aminoethyl)-2-ethylsulfanyl-3-methyl-6-(trifluoromethyl)chromen-4-one?
8-(1-aminoethyl)-2-ethylsulfanyl-3-methyl-6-(trifluoromethyl)chromen-4-one has a molecular weight of 331.36 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-aminoethyl)-2-ethylsulfanyl-3-methyl-6-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 174205899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).