1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydro-1H-isoindole

C11H12F3NS — CID 116627042

IUPAC1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydro-1H-isoindole
SMILESFC(F)(F)SCCC1NCc2ccccc21
InChIInChI=1S/C11H12F3NS/c12-11(13,14)16-6-5-10-9-4-2-1-3-8(9)7-15-10/h1-4,10,15H,5-7H2
InChIKeyHDJLYZKGRVGLIX-UHFFFAOYSA-N
MW247.28 g/mol
LogP3.47
Rot. Bonds3

About 1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydro-1H-isoindole

1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydro-1H-isoindole (PubChem CID 116627042) has the molecular formula C11H12F3NS and a molecular weight of 247.28 g/mol. Its IUPAC name is 1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydro-1H-isoindole
PubChem CID116627042
Molecular FormulaC11H12F3NS
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydro-1H-isoindole
SMILESFC(F)(F)SCCC1NCc2ccccc21
InChIInChI=1S/C11H12F3NS/c12-11(13,14)16-6-5-10-9-4-2-1-3-8(9)7-15-10/h1-4,10,15H,5-7H2
InChIKeyHDJLYZKGRVGLIX-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1R)-2,3-dihydro-1H-isoindol-1-yl]ethanol
CID 129390481
2-(2,3-dihydro-1H-isoindol-1-yl)ethanamine
CID 86111569
1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-isoindole
CID 65046308
1-(2-ethylsulfonylethyl)-2,3-dihydro-1H-isoindole
CID 106731755
1-(2-propoxyethyl)-2,3-dihydro-1H-isoindole
CID 106458136
1-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole
CID 115105193
1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1H-isoindole
CID 65046463
1-[[4-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-isoindole
CID 115104617
2-(2,3-dihydro-1H-isoindol-1-yl)acetaldehyde
CID 89299506
1-hept-6-enyl-2,3-dihydro-1H-isoindole
CID 107010280
1-(2-propan-2-ylsulfonylethyl)-2,3-dihydro-1H-isoindole
CID 106731753
1-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole
CID 65447093

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydro-1H-isoindole?
The IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydro-1H-isoindole (CID 116627042) is 1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydro-1H-isoindole?
The canonical SMILES for 1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydro-1H-isoindole is FC(F)(F)SCCC1NCc2ccccc21.
What is the InChIKey of 1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydro-1H-isoindole?
The InChIKey is HDJLYZKGRVGLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NS/c12-11(13,14)16-6-5-10-9-4-2-1-3-8(9)7-15-10/h1-4,10,15H,5-7H2.
What are the key properties of 1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydro-1H-isoindole?
1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydro-1H-isoindole has a molecular weight of 247.28 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 116627042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).