3-ethylsulfonyl-8-azabicyclo[3.2.1]octane;hydrochloride

C9H18ClNO2S — CID 72716338

IUPAC3-ethylsulfonyl-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCCS(=O)(=O)C1CC2CCC(C1)N2.Cl
InChIInChI=1S/C9H17NO2S.ClH/c1-2-13(11,12)9-5-7-3-4-8(6-9)10-7;/h7-10H,2-6H2,1H3;1H
InChIKeyRQQGASLQDVARKS-UHFFFAOYSA-N
MW239.77 g/mol
LogP1.13
Rot. Bonds2

About 3-ethylsulfonyl-8-azabicyclo[3.2.1]octane;hydrochloride

3-ethylsulfonyl-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 72716338) has the molecular formula C9H18ClNO2S and a molecular weight of 239.77 g/mol. Its IUPAC name is 3-ethylsulfonyl-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Name3-ethylsulfonyl-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID72716338
Molecular FormulaC9H18ClNO2S
Molecular Weight239.77 g/mol
Exact Mass239.07
IUPAC Name3-ethylsulfonyl-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCCS(=O)(=O)C1CC2CCC(C1)N2.Cl
InChIInChI=1S/C9H17NO2S.ClH/c1-2-13(11,12)9-5-7-3-4-8(6-9)10-7;/h7-10H,2-6H2,1H3;1H
InChIKeyRQQGASLQDVARKS-UHFFFAOYSA-N
XLogP1.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-8-azabicyclo[3.2.1]octane;hydrochloride?
The IUPAC name of 3-ethylsulfonyl-8-azabicyclo[3.2.1]octane;hydrochloride (CID 72716338) is 3-ethylsulfonyl-8-azabicyclo[3.2.1]octane;hydrochloride.
What is the SMILES notation for 3-ethylsulfonyl-8-azabicyclo[3.2.1]octane;hydrochloride?
The canonical SMILES for 3-ethylsulfonyl-8-azabicyclo[3.2.1]octane;hydrochloride is CCS(=O)(=O)C1CC2CCC(C1)N2.Cl.
What is the InChIKey of 3-ethylsulfonyl-8-azabicyclo[3.2.1]octane;hydrochloride?
The InChIKey is RQQGASLQDVARKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S.ClH/c1-2-13(11,12)9-5-7-3-4-8(6-9)10-7;/h7-10H,2-6H2,1H3;1H.
What are the key properties of 3-ethylsulfonyl-8-azabicyclo[3.2.1]octane;hydrochloride?
3-ethylsulfonyl-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 239.77 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 72716338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).