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

C11H20N2S — CID 130847499

IUPAC(3aR,6aR)-1-(thiolan-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
SMILESC1CC(CN2CC[C@@H]3CNC[C@@H]32)CS1
InChIInChI=1S/C11H20N2S/c1-3-13(7-9-2-4-14-8-9)11-6-12-5-10(1)11/h9-12H,1-8H2/t9?,10-,11+/m1/s1
InChIKeyFLEDFQYEVUNBOI-ZOCYIJKUSA-N
MW212.36 g/mol
LogP1.03
Rot. Bonds2

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

(3aR,6aR)-1-(thiolan-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole (PubChem CID 130847499) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is (3aR,6aR)-1-(thiolan-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-1-(thiolan-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
PubChem CID130847499
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name(3aR,6aR)-1-(thiolan-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
SMILESC1CC(CN2CC[C@@H]3CNC[C@@H]32)CS1
InChIInChI=1S/C11H20N2S/c1-3-13(7-9-2-4-14-8-9)11-6-12-5-10(1)11/h9-12H,1-8H2/t9?,10-,11+/m1/s1
InChIKeyFLEDFQYEVUNBOI-ZOCYIJKUSA-N
XLogP1.03
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 ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 131160645
2-pyrrolidin-2-yl-1-(thiolan-3-ylmethyl)pyrrolidine
CID 107133151
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(thian-4-yl)ethanone
CID 83138227
(3aR,6aR)-1-(2,2-difluoroethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 131021403
[4-methyl-1-(thiolan-3-ylmethyl)piperidin-2-yl]methanamine
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(3aR,6aR)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
CID 124825494
(3aR,6aR)-1-(2,2-dimethylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
CID 131141034
(3aS,6aS)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole;hydrochloride
CID 130962018
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propan-2-amine;hydrochloride
CID 131160056
(6aS)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-(thiolan-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The IUPAC name of (3aR,6aR)-1-(thiolan-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole (CID 130847499) is (3aR,6aR)-1-(thiolan-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole.
What is the SMILES notation for (3aR,6aR)-1-(thiolan-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The canonical SMILES for (3aR,6aR)-1-(thiolan-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole is C1CC(CN2CC[C@@H]3CNC[C@@H]32)CS1.
What is the InChIKey of (3aR,6aR)-1-(thiolan-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The InChIKey is FLEDFQYEVUNBOI-ZOCYIJKUSA-N. The full InChI is InChI=1S/C11H20N2S/c1-3-13(7-9-2-4-14-8-9)11-6-12-5-10(1)11/h9-12H,1-8H2/t9?,10-,11+/m1/s1.
What are the key properties of (3aR,6aR)-1-(thiolan-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
(3aR,6aR)-1-(thiolan-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole has a molecular weight of 212.36 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-(thiolan-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole is sourced from PubChem (CID 130847499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).