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

C18H15F6NOS — CID 24785811

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESO=c1cc2c(c(SCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]1)CCCC2
InChIInChI=1S/C18H15F6NOS/c19-17(20,21)12-5-10(6-13(8-12)18(22,23)24)9-27-16-14-4-2-1-3-11(14)7-15(26)25-16/h5-8H,1-4,9H2,(H,25,26)
InChIKeyKKUXCHOLZLYDOF-UHFFFAOYSA-N
MW407.38 g/mol
LogP5.58
Rot. Bonds3

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

1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (PubChem CID 24785811) has the molecular formula C18H15F6NOS and a molecular weight of 407.38 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
PubChem CID24785811
Molecular FormulaC18H15F6NOS
Molecular Weight407.38 g/mol
Exact Mass407.08
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESO=c1cc2c(c(SCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]1)CCCC2
InChIInChI=1S/C18H15F6NOS/c19-17(20,21)12-5-10(6-13(8-12)18(22,23)24)9-27-16-14-4-2-1-3-11(14)7-15(26)25-16/h5-8H,1-4,9H2,(H,25,26)
InChIKeyKKUXCHOLZLYDOF-UHFFFAOYSA-N
XLogP5.58
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.38
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (CID 24785811) is 1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is O=c1cc2c(c(SCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]1)CCCC2.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The InChIKey is KKUXCHOLZLYDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6NOS/c19-17(20,21)12-5-10(6-13(8-12)18(22,23)24)9-27-16-14-4-2-1-3-11(14)7-15(26)25-16/h5-8H,1-4,9H2,(H,25,26).
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one has a molecular weight of 407.38 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is sourced from PubChem (CID 24785811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).