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

C8H16N2O2S — CID 43597652

IUPAC(3aS,6aS)-1-ethylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCCS(=O)(=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C8H16N2O2S/c1-2-13(11,12)10-4-3-7-5-9-6-8(7)10/h7-9H,2-6H2,1H3/t7-,8+/m0/s1
InChIKeyLHAFBAMIYDYINV-JGVFFNPUSA-N
MW204.29 g/mol
LogP-0.37
Rot. Bonds2

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

(3aS,6aS)-1-ethylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 43597652) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is (3aS,6aS)-1-ethylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-ethylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID43597652
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Name(3aS,6aS)-1-ethylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCCS(=O)(=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C8H16N2O2S/c1-2-13(11,12)10-4-3-7-5-9-6-8(7)10/h7-9H,2-6H2,1H3/t7-,8+/m0/s1
InChIKeyLHAFBAMIYDYINV-JGVFFNPUSA-N
XLogP-0.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-ethylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-ethylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 43597652) is (3aS,6aS)-1-ethylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-ethylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-ethylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is CCS(=O)(=O)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,6aS)-1-ethylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is LHAFBAMIYDYINV-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-2-13(11,12)10-4-3-7-5-9-6-8(7)10/h7-9H,2-6H2,1H3/t7-,8+/m0/s1.
What are the key properties of (3aS,6aS)-1-ethylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-ethylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 204.29 g/mol, XLogP of -0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-ethylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 43597652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).