1-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

C17H16F3NOS — CID 24784791

IUPAC1-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESO=c1cc2c(c(SCc3ccccc3C(F)(F)F)[nH]1)CCCC2
InChIInChI=1S/C17H16F3NOS/c18-17(19,20)14-8-4-2-6-12(14)10-23-16-13-7-3-1-5-11(13)9-15(22)21-16/h2,4,6,8-9H,1,3,5,7,10H2,(H,21,22)
InChIKeyLXCDKYJGBMJNJR-UHFFFAOYSA-N
MW339.38 g/mol
LogP4.56
Rot. Bonds3

About 1-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

1-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (PubChem CID 24784791) has the molecular formula C17H16F3NOS and a molecular weight of 339.38 g/mol. Its IUPAC name is 1-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
PubChem CID24784791
Molecular FormulaC17H16F3NOS
Molecular Weight339.38 g/mol
Exact Mass339.09
IUPAC Name1-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESO=c1cc2c(c(SCc3ccccc3C(F)(F)F)[nH]1)CCCC2
InChIInChI=1S/C17H16F3NOS/c18-17(19,20)14-8-4-2-6-12(14)10-23-16-13-7-3-1-5-11(13)9-15(22)21-16/h2,4,6,8-9H,1,3,5,7,10H2,(H,21,22)
InChIKeyLXCDKYJGBMJNJR-UHFFFAOYSA-N
XLogP4.56
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The IUPAC name of 1-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (CID 24784791) is 1-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.
What is the SMILES notation for 1-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The canonical SMILES for 1-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is O=c1cc2c(c(SCc3ccccc3C(F)(F)F)[nH]1)CCCC2.
What is the InChIKey of 1-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The InChIKey is LXCDKYJGBMJNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NOS/c18-17(19,20)14-8-4-2-6-12(14)10-23-16-13-7-3-1-5-11(13)9-15(22)21-16/h2,4,6,8-9H,1,3,5,7,10H2,(H,21,22).
What are the key properties of 1-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
1-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one has a molecular weight of 339.38 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is sourced from PubChem (CID 24784791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).