1-ethylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole

C10H19NO2S — CID 69012187

IUPAC1-ethylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCCS(=O)(=O)N1CCC2CCCCC21
InChIInChI=1S/C10H19NO2S/c1-2-14(12,13)11-8-7-9-5-3-4-6-10(9)11/h9-10H,2-8H2,1H3
InChIKeySDIAAWZCXHTCET-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.60
Rot. Bonds2

About 1-ethylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole

1-ethylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 69012187) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 1-ethylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name1-ethylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID69012187
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name1-ethylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCCS(=O)(=O)N1CCC2CCCCC21
InChIInChI=1S/C10H19NO2S/c1-2-14(12,13)11-8-7-9-5-3-4-6-10(9)11/h9-10H,2-8H2,1H3
InChIKeySDIAAWZCXHTCET-UHFFFAOYSA-N
XLogP1.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 1-ethylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 69012187) is 1-ethylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 1-ethylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 1-ethylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is CCS(=O)(=O)N1CCC2CCCCC21.
What is the InChIKey of 1-ethylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is SDIAAWZCXHTCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-2-14(12,13)11-8-7-9-5-3-4-6-10(9)11/h9-10H,2-8H2,1H3.
What are the key properties of 1-ethylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
1-ethylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 217.33 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 69012187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).