1-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

C17H16F3NOS2 — CID 24785542

IUPAC1-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESO=c1cc2c(c(SCc3ccc(SC(F)(F)F)cc3)[nH]1)CCCC2
InChIInChI=1S/C17H16F3NOS2/c18-17(19,20)24-13-7-5-11(6-8-13)10-23-16-14-4-2-1-3-12(14)9-15(22)21-16/h5-9H,1-4,10H2,(H,21,22)
InChIKeyNZQAXZUFLGRKCA-UHFFFAOYSA-N
MW371.45 g/mol
LogP5.16
Rot. Bonds4

About 1-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

1-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (PubChem CID 24785542) has the molecular formula C17H16F3NOS2 and a molecular weight of 371.45 g/mol. Its IUPAC name is 1-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
PubChem CID24785542
Molecular FormulaC17H16F3NOS2
Molecular Weight371.45 g/mol
Exact Mass371.06
IUPAC Name1-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESO=c1cc2c(c(SCc3ccc(SC(F)(F)F)cc3)[nH]1)CCCC2
InChIInChI=1S/C17H16F3NOS2/c18-17(19,20)24-13-7-5-11(6-8-13)10-23-16-14-4-2-1-3-12(14)9-15(22)21-16/h5-9H,1-4,10H2,(H,21,22)
InChIKeyNZQAXZUFLGRKCA-UHFFFAOYSA-N
XLogP5.16
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.45
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The IUPAC name of 1-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (CID 24785542) is 1-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.
What is the SMILES notation for 1-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The canonical SMILES for 1-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is O=c1cc2c(c(SCc3ccc(SC(F)(F)F)cc3)[nH]1)CCCC2.
What is the InChIKey of 1-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The InChIKey is NZQAXZUFLGRKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NOS2/c18-17(19,20)24-13-7-5-11(6-8-13)10-23-16-14-4-2-1-3-12(14)9-15(22)21-16/h5-9H,1-4,10H2,(H,21,22).
What are the key properties of 1-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
1-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one has a molecular weight of 371.45 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is sourced from PubChem (CID 24785542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).