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

C11H16N2S — CID 71262135

IUPAC(3aS,6aR)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESc1csc(CN2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C11H16N2S/c1-2-11(14-3-1)8-13-6-9-4-12-5-10(9)7-13/h1-3,9-10,12H,4-8H2/t9-,10+
InChIKeyGFLIVYQHZNUSIV-AOOOYVTPSA-N
MW208.33 g/mol
LogP1.40
Rot. Bonds2

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

(3aS,6aR)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 71262135) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is (3aS,6aR)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID71262135
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name(3aS,6aR)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESc1csc(CN2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C11H16N2S/c1-2-11(14-3-1)8-13-6-9-4-12-5-10(9)7-13/h1-3,9-10,12H,4-8H2/t9-,10+
InChIKeyGFLIVYQHZNUSIV-AOOOYVTPSA-N
XLogP1.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 71262135) is (3aS,6aR)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is c1csc(CN2C[C@H]3CNC[C@H]3C2)c1.
What is the InChIKey of (3aS,6aR)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is GFLIVYQHZNUSIV-AOOOYVTPSA-N. The full InChI is InChI=1S/C11H16N2S/c1-2-11(14-3-1)8-13-6-9-4-12-5-10(9)7-13/h1-3,9-10,12H,4-8H2/t9-,10+.
What are the key properties of (3aS,6aR)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 208.33 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 71262135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).