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

C11H20N2S — CID 66213128

IUPAC5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESC1CC(N2CC3CNCC3C2)CCS1
InChIInChI=1S/C11H20N2S/c1-3-14-4-2-11(1)13-7-9-5-12-6-10(9)8-13/h9-12H,1-8H2
InChIKeyGTSLLTBXKRZVLO-UHFFFAOYSA-N
MW212.36 g/mol
LogP1.03
Rot. Bonds1

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

5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66213128) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66213128
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESC1CC(N2CC3CNCC3C2)CCS1
InChIInChI=1S/C11H20N2S/c1-3-14-4-2-11(1)13-7-9-5-12-6-10(9)8-13/h9-12H,1-8H2
InChIKeyGTSLLTBXKRZVLO-UHFFFAOYSA-N
XLogP1.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of 5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66213128) is 5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is C1CC(N2CC3CNCC3C2)CCS1.
What is the InChIKey of 5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is GTSLLTBXKRZVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-3-14-4-2-11(1)13-7-9-5-12-6-10(9)8-13/h9-12H,1-8H2.
What are the key properties of 5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 212.36 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thian-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66213128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).