2-ethylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C10H19NO2S — CID 130854486

IUPAC2-ethylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCCS(=O)N1CC2CCC(O)CC2C1
InChIInChI=1S/C10H19NO2S/c1-2-14(13)11-6-8-3-4-10(12)5-9(8)7-11/h8-10,12H,2-7H2,1H3
InChIKeyMQGQJWKGMBLPQJ-UHFFFAOYSA-N
MW217.33 g/mol
LogP0.76
Rot. Bonds2

About 2-ethylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

2-ethylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 130854486) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 2-ethylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name2-ethylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID130854486
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name2-ethylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCCS(=O)N1CC2CCC(O)CC2C1
InChIInChI=1S/C10H19NO2S/c1-2-14(13)11-6-8-3-4-10(12)5-9(8)7-11/h8-10,12H,2-7H2,1H3
InChIKeyMQGQJWKGMBLPQJ-UHFFFAOYSA-N
XLogP0.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of 2-ethylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 130854486) is 2-ethylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for 2-ethylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for 2-ethylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is CCS(=O)N1CC2CCC(O)CC2C1.
What is the InChIKey of 2-ethylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is MQGQJWKGMBLPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-2-14(13)11-6-8-3-4-10(12)5-9(8)7-11/h8-10,12H,2-7H2,1H3.
What are the key properties of 2-ethylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
2-ethylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 217.33 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfinyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 130854486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).