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

C17H15ClF3NOS — CID 24785543

IUPAC1-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESO=c1cc2c(c(SCc3cccc(C(F)(F)F)c3Cl)[nH]1)CCCC2
InChIInChI=1S/C17H15ClF3NOS/c18-15-11(5-3-7-13(15)17(19,20)21)9-24-16-12-6-2-1-4-10(12)8-14(23)22-16/h3,5,7-8H,1-2,4,6,9H2,(H,22,23)
InChIKeyROUCFDLCDDPKMT-UHFFFAOYSA-N
MW373.83 g/mol
LogP5.22
Rot. Bonds3

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

1-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (PubChem CID 24785543) has the molecular formula C17H15ClF3NOS and a molecular weight of 373.83 g/mol. Its IUPAC name is 1-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
PubChem CID24785543
Molecular FormulaC17H15ClF3NOS
Molecular Weight373.83 g/mol
Exact Mass373.05
IUPAC Name1-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESO=c1cc2c(c(SCc3cccc(C(F)(F)F)c3Cl)[nH]1)CCCC2
InChIInChI=1S/C17H15ClF3NOS/c18-15-11(5-3-7-13(15)17(19,20)21)9-24-16-12-6-2-1-4-10(12)8-14(23)22-16/h3,5,7-8H,1-2,4,6,9H2,(H,22,23)
InChIKeyROUCFDLCDDPKMT-UHFFFAOYSA-N
XLogP5.22
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.83
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The IUPAC name of 1-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (CID 24785543) is 1-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.
What is the SMILES notation for 1-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The canonical SMILES for 1-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is O=c1cc2c(c(SCc3cccc(C(F)(F)F)c3Cl)[nH]1)CCCC2.
What is the InChIKey of 1-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The InChIKey is ROUCFDLCDDPKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NOS/c18-15-11(5-3-7-13(15)17(19,20)21)9-24-16-12-6-2-1-4-10(12)8-14(23)22-16/h3,5,7-8H,1-2,4,6,9H2,(H,22,23).
What are the key properties of 1-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
1-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one has a molecular weight of 373.83 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is sourced from PubChem (CID 24785543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).