2-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline

C10H10F3NS — CID 141406729

IUPAC2-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)SN1CCc2ccccc2C1
InChIInChI=1S/C10H10F3NS/c11-10(12,13)15-14-6-5-8-3-1-2-4-9(8)7-14/h1-4H,5-7H2
InChIKeyRGFXQMKBPVMBNP-UHFFFAOYSA-N
MW233.26 g/mol
LogP3.21
Rot. Bonds1

About 2-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline

2-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 141406729) has the molecular formula C10H10F3NS and a molecular weight of 233.26 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline
PubChem CID141406729
Molecular FormulaC10H10F3NS
Molecular Weight233.26 g/mol
Exact Mass233.05
IUPAC Name2-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)SN1CCc2ccccc2C1
InChIInChI=1S/C10H10F3NS/c11-10(12,13)15-14-6-5-8-3-1-2-4-9(8)7-14/h1-4H,5-7H2
InChIKeyRGFXQMKBPVMBNP-UHFFFAOYSA-N
XLogP3.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline 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

2-methylsulfanyl-3,4-dihydro-1H-isoquinoline
CID 91067326
2-(difluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline
CID 141445299
2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline
CID 102386513
ethane;N-methyl-3,4-dihydro-1H-isoquinolin-2-amine
CID 171627514
2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinoline
CID 2313415
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
CID 88501626
CID 88501626
methane;2-methyl-3,4-dihydro-1H-isoquinoline
CID 161283116
2-[[1-(trifluoromethyl)cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 167830768
1,3-dihydroisoindol-2-yl thiohypoiodite
CID 142287542
methanol;2-methyl-3,4-dihydro-1H-isoquinoline
CID 142001874
2-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanyl-3,4-dihydro-1H-isoquinoline
CID 145149159

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline (CID 141406729) is 2-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline is FC(F)(F)SN1CCc2ccccc2C1.
What is the InChIKey of 2-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is RGFXQMKBPVMBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NS/c11-10(12,13)15-14-6-5-8-3-1-2-4-9(8)7-14/h1-4H,5-7H2.
What are the key properties of 2-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline?
2-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 233.26 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 141406729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).