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

C10H11F2NS — CID 141445299

IUPAC2-(difluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline
SMILESFC(F)SN1CCc2ccccc2C1
InChIInChI=1S/C10H11F2NS/c11-10(12)14-13-6-5-8-3-1-2-4-9(8)7-13/h1-4,10H,5-7H2
InChIKeyOPBGONCRMNHOKK-UHFFFAOYSA-N
MW215.27 g/mol
LogP2.92
Rot. Bonds2

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

2-(difluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 141445299) has the molecular formula C10H11F2NS and a molecular weight of 215.27 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline
PubChem CID141445299
Molecular FormulaC10H11F2NS
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name2-(difluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline
SMILESFC(F)SN1CCc2ccccc2C1
InChIInChI=1S/C10H11F2NS/c11-10(12)14-13-6-5-8-3-1-2-4-9(8)7-13/h1-4,10H,5-7H2
InChIKeyOPBGONCRMNHOKK-UHFFFAOYSA-N
XLogP2.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(difluoromethylsulfanyl)-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-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline
CID 141406729
2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinoline
CID 2313415
2-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanyl-3,4-dihydro-1H-isoquinoline
CID 145149159
methane;2-methyl-3,4-dihydro-1H-isoquinoline
CID 161283116
CID 88501626
CID 88501626
2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline
CID 102386513
1,3-dihydroisoindol-2-yl thiohypoiodite
CID 142287542
ethane;N-methyl-3,4-dihydro-1H-isoquinolin-2-amine
CID 171627514
methanol;2-methyl-3,4-dihydro-1H-isoquinoline
CID 142001874
2,2-difluoro-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 103515726
2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(difluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline (CID 141445299) is 2-(difluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(difluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline is FC(F)SN1CCc2ccccc2C1.
What is the InChIKey of 2-(difluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is OPBGONCRMNHOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NS/c11-10(12)14-13-6-5-8-3-1-2-4-9(8)7-13/h1-4,10H,5-7H2.
What are the key properties of 2-(difluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline?
2-(difluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 215.27 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 141445299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).