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

C11H20N2S — CID 107133199

IUPAC5-(thiolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESC1CC(CN2CC3CNCC3C2)CS1
InChIInChI=1S/C11H20N2S/c1-2-14-8-9(1)5-13-6-10-3-12-4-11(10)7-13/h9-12H,1-8H2
InChIKeyCCFGJHWGJNKRNF-UHFFFAOYSA-N
MW212.36 g/mol
LogP0.89
Rot. Bonds2

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

5-(thiolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 107133199) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 5-(thiolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(thiolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID107133199
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name5-(thiolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESC1CC(CN2CC3CNCC3C2)CS1
InChIInChI=1S/C11H20N2S/c1-2-14-8-9(1)5-13-6-10-3-12-4-11(10)7-13/h9-12H,1-8H2
InChIKeyCCFGJHWGJNKRNF-UHFFFAOYSA-N
XLogP0.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(thiolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(thiolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 107133199) is 5-(thiolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(thiolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(thiolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is C1CC(CN2CC3CNCC3C2)CS1.
What is the InChIKey of 5-(thiolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is CCFGJHWGJNKRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-2-14-8-9(1)5-13-6-10-3-12-4-11(10)7-13/h9-12H,1-8H2.
What are the key properties of 5-(thiolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(thiolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 212.36 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thiolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 107133199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).