(3aR)-5-(3-methylsulfonylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;molecular hydrogen

C12H28N2O2S — CID 144962938

IUPAC(3aR)-5-(3-methylsulfonylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;molecular hydrogen
SMILESCC.CS(=O)(=O)CCCN1CC2CNC[C@@H]2C1.[H][H]
InChIInChI=1S/C10H20N2O2S.C2H6.H2/c1-15(13,14)4-2-3-12-7-9-5-11-6-10(9)8-12;1-2;/h9-11H,2-8H2,1H3;1-2H3;1H/t9-,10?;;/m1../s1
InChIKeyWNHZLJVMZYHERN-BFBVBPSISA-N
MW264.43 g/mol
LogP0.84
Rot. Bonds4

About (3aR)-5-(3-methylsulfonylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;molecular hydrogen

(3aR)-5-(3-methylsulfonylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;molecular hydrogen (PubChem CID 144962938) has the molecular formula C12H28N2O2S and a molecular weight of 264.43 g/mol. Its IUPAC name is (3aR)-5-(3-methylsulfonylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;molecular hydrogen.

Molecular Properties

Compound Name(3aR)-5-(3-methylsulfonylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;molecular hydrogen
PubChem CID144962938
Molecular FormulaC12H28N2O2S
Molecular Weight264.43 g/mol
Exact Mass264.19
IUPAC Name(3aR)-5-(3-methylsulfonylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;molecular hydrogen
SMILESCC.CS(=O)(=O)CCCN1CC2CNC[C@@H]2C1.[H][H]
InChIInChI=1S/C10H20N2O2S.C2H6.H2/c1-15(13,14)4-2-3-12-7-9-5-11-6-10(9)8-12;1-2;/h9-11H,2-8H2,1H3;1-2H3;1H/t9-,10?;;/m1../s1
InChIKeyWNHZLJVMZYHERN-BFBVBPSISA-N
XLogP0.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR)-5-(3-methylsulfonylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;molecular hydrogen?
The IUPAC name of (3aR)-5-(3-methylsulfonylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;molecular hydrogen (CID 144962938) is (3aR)-5-(3-methylsulfonylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;molecular hydrogen.
What is the SMILES notation for (3aR)-5-(3-methylsulfonylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;molecular hydrogen?
The canonical SMILES for (3aR)-5-(3-methylsulfonylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;molecular hydrogen is CC.CS(=O)(=O)CCCN1CC2CNC[C@@H]2C1.[H][H].
What is the InChIKey of (3aR)-5-(3-methylsulfonylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;molecular hydrogen?
The InChIKey is WNHZLJVMZYHERN-BFBVBPSISA-N. The full InChI is InChI=1S/C10H20N2O2S.C2H6.H2/c1-15(13,14)4-2-3-12-7-9-5-11-6-10(9)8-12;1-2;/h9-11H,2-8H2,1H3;1-2H3;1H/t9-,10?;;/m1../s1.
What are the key properties of (3aR)-5-(3-methylsulfonylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;molecular hydrogen?
(3aR)-5-(3-methylsulfonylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;molecular hydrogen has a molecular weight of 264.43 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-5-(3-methylsulfonylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane;molecular hydrogen is sourced from PubChem (CID 144962938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).