1-(2-propan-2-ylsulfonylethyl)-2,3-dihydro-1H-isoindole

C13H19NO2S — CID 106731753

IUPAC1-(2-propan-2-ylsulfonylethyl)-2,3-dihydro-1H-isoindole
SMILESCC(C)S(=O)(=O)CCC1NCc2ccccc21
InChIInChI=1S/C13H19NO2S/c1-10(2)17(15,16)8-7-13-12-6-4-3-5-11(12)9-14-13/h3-6,10,13-14H,7-9H2,1-2H3
InChIKeyAXLMCTABFCXRRD-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.04
Rot. Bonds4

About 1-(2-propan-2-ylsulfonylethyl)-2,3-dihydro-1H-isoindole

1-(2-propan-2-ylsulfonylethyl)-2,3-dihydro-1H-isoindole (PubChem CID 106731753) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-(2-propan-2-ylsulfonylethyl)-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name1-(2-propan-2-ylsulfonylethyl)-2,3-dihydro-1H-isoindole
PubChem CID106731753
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name1-(2-propan-2-ylsulfonylethyl)-2,3-dihydro-1H-isoindole
SMILESCC(C)S(=O)(=O)CCC1NCc2ccccc21
InChIInChI=1S/C13H19NO2S/c1-10(2)17(15,16)8-7-13-12-6-4-3-5-11(12)9-14-13/h3-6,10,13-14H,7-9H2,1-2H3
InChIKeyAXLMCTABFCXRRD-UHFFFAOYSA-N
XLogP2.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethylsulfonylethyl)-2,3-dihydro-1H-isoindole
CID 106731755
2-[(1R)-2,3-dihydro-1H-isoindol-1-yl]ethanol
CID 129390481
2-(2,3-dihydro-1H-isoindol-1-yl)ethanamine
CID 86111569
4-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104292
1-(2-ethylbutyl)-2,3-dihydro-1H-isoindole
CID 82924962
1-(2-propoxyethyl)-2,3-dihydro-1H-isoindole
CID 106458136
2-(2,3-dihydro-1H-isoindol-1-yl)acetaldehyde
CID 89299506
(1R)-1-propan-2-yl-2,3-dihydro-1H-isoindole
CID 158376445
1-(nitromethyl)-2,3-dihydro-1H-isoindole
CID 57309014
1-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole
CID 65447093
methyl 2-[(1R)-2,3-dihydro-1H-isoindol-1-yl]acetate
CID 86336587
1-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole
CID 115105193

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylsulfonylethyl)-2,3-dihydro-1H-isoindole?
The IUPAC name of 1-(2-propan-2-ylsulfonylethyl)-2,3-dihydro-1H-isoindole (CID 106731753) is 1-(2-propan-2-ylsulfonylethyl)-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 1-(2-propan-2-ylsulfonylethyl)-2,3-dihydro-1H-isoindole?
The canonical SMILES for 1-(2-propan-2-ylsulfonylethyl)-2,3-dihydro-1H-isoindole is CC(C)S(=O)(=O)CCC1NCc2ccccc21.
What is the InChIKey of 1-(2-propan-2-ylsulfonylethyl)-2,3-dihydro-1H-isoindole?
The InChIKey is AXLMCTABFCXRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10(2)17(15,16)8-7-13-12-6-4-3-5-11(12)9-14-13/h3-6,10,13-14H,7-9H2,1-2H3.
What are the key properties of 1-(2-propan-2-ylsulfonylethyl)-2,3-dihydro-1H-isoindole?
1-(2-propan-2-ylsulfonylethyl)-2,3-dihydro-1H-isoindole has a molecular weight of 253.37 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylsulfonylethyl)-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 106731753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).