(2S,3aS,6aS)-2-(methylsulfonylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride

C9H18ClNO2S — CID 155978420

IUPAC(2S,3aS,6aS)-2-(methylsulfonylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride
SMILESCS(=O)(=O)C[C@@H]1C[C@@H]2CCC[C@@H]2N1.Cl
InChIInChI=1S/C9H17NO2S.ClH/c1-13(11,12)6-8-5-7-3-2-4-9(7)10-8;/h7-10H,2-6H2,1H3;1H/t7-,8-,9-;/m0./s1
InChIKeySUYRWFOJKISVBY-YWUTZLAHSA-N
MW239.77 g/mol
LogP0.98
Rot. Bonds2

About (2S,3aS,6aS)-2-(methylsulfonylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride

(2S,3aS,6aS)-2-(methylsulfonylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride (PubChem CID 155978420) has the molecular formula C9H18ClNO2S and a molecular weight of 239.77 g/mol. Its IUPAC name is (2S,3aS,6aS)-2-(methylsulfonylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride.

Molecular Properties

Compound Name(2S,3aS,6aS)-2-(methylsulfonylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride
PubChem CID155978420
Molecular FormulaC9H18ClNO2S
Molecular Weight239.77 g/mol
Exact Mass239.07
IUPAC Name(2S,3aS,6aS)-2-(methylsulfonylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride
SMILESCS(=O)(=O)C[C@@H]1C[C@@H]2CCC[C@@H]2N1.Cl
InChIInChI=1S/C9H17NO2S.ClH/c1-13(11,12)6-8-5-7-3-2-4-9(7)10-8;/h7-10H,2-6H2,1H3;1H/t7-,8-,9-;/m0./s1
InChIKeySUYRWFOJKISVBY-YWUTZLAHSA-N
XLogP0.98
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 ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-2-(methylsulfonylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride?
The IUPAC name of (2S,3aS,6aS)-2-(methylsulfonylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride (CID 155978420) is (2S,3aS,6aS)-2-(methylsulfonylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride.
What is the SMILES notation for (2S,3aS,6aS)-2-(methylsulfonylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride?
The canonical SMILES for (2S,3aS,6aS)-2-(methylsulfonylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride is CS(=O)(=O)C[C@@H]1C[C@@H]2CCC[C@@H]2N1.Cl.
What is the InChIKey of (2S,3aS,6aS)-2-(methylsulfonylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride?
The InChIKey is SUYRWFOJKISVBY-YWUTZLAHSA-N. The full InChI is InChI=1S/C9H17NO2S.ClH/c1-13(11,12)6-8-5-7-3-2-4-9(7)10-8;/h7-10H,2-6H2,1H3;1H/t7-,8-,9-;/m0./s1.
What are the key properties of (2S,3aS,6aS)-2-(methylsulfonylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride?
(2S,3aS,6aS)-2-(methylsulfonylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride has a molecular weight of 239.77 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-2-(methylsulfonylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride is sourced from PubChem (CID 155978420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).