(3aR,6aS)-5-ethylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

C8H17ClN2O2S — CID 120665353

IUPAC(3aR,6aS)-5-ethylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCCS(=O)(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C8H16N2O2S.ClH/c1-2-13(11,12)10-5-7-3-9-4-8(7)6-10;/h7-9H,2-6H2,1H3;1H/t7-,8+;
InChIKeyYCFZSYTUHILJMH-KVZVIFLMSA-N
MW240.76 g/mol
LogP-0.09
Rot. Bonds2

About (3aR,6aS)-5-ethylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

(3aR,6aS)-5-ethylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120665353) has the molecular formula C8H17ClN2O2S and a molecular weight of 240.76 g/mol. Its IUPAC name is (3aR,6aS)-5-ethylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-5-ethylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120665353
Molecular FormulaC8H17ClN2O2S
Molecular Weight240.76 g/mol
Exact Mass240.07
IUPAC Name(3aR,6aS)-5-ethylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCCS(=O)(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C8H16N2O2S.ClH/c1-2-13(11,12)10-5-7-3-9-4-8(7)6-10;/h7-9H,2-6H2,1H3;1H/t7-,8+;
InChIKeyYCFZSYTUHILJMH-KVZVIFLMSA-N
XLogP-0.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.76
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-ethylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aR,6aS)-5-ethylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120665353) is (3aR,6aS)-5-ethylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aR,6aS)-5-ethylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,6aS)-5-ethylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is CCS(=O)(=O)N1C[C@H]2CNC[C@H]2C1.Cl.
What is the InChIKey of (3aR,6aS)-5-ethylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is YCFZSYTUHILJMH-KVZVIFLMSA-N. The full InChI is InChI=1S/C8H16N2O2S.ClH/c1-2-13(11,12)10-5-7-3-9-4-8(7)6-10;/h7-9H,2-6H2,1H3;1H/t7-,8+;.
What are the key properties of (3aR,6aS)-5-ethylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aR,6aS)-5-ethylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 240.76 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-ethylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120665353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).