(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole

C6H11NS — CID 66591938

IUPAC(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole
SMILESC1NC[C@H]2CSC[C@@H]12
InChIInChI=1S/C6H11NS/c1-5-3-8-4-6(5)2-7-1/h5-7H,1-4H2/t5-,6+
InChIKeyIELORWUAPRVYLB-OLQVQODUSA-N
MW129.23 g/mol
LogP0.57
Rot. Bonds

About (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole

(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole (PubChem CID 66591938) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole
PubChem CID66591938
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole
SMILESC1NC[C@H]2CSC[C@@H]12
InChIInChI=1S/C6H11NS/c1-5-3-8-4-6(5)2-7-1/h5-7H,1-4H2/t5-,6+
InChIKeyIELORWUAPRVYLB-OLQVQODUSA-N
XLogP0.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole (CID 66591938) is (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole is C1NC[C@H]2CSC[C@@H]12.
What is the InChIKey of (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole?
The InChIKey is IELORWUAPRVYLB-OLQVQODUSA-N. The full InChI is InChI=1S/C6H11NS/c1-5-3-8-4-6(5)2-7-1/h5-7H,1-4H2/t5-,6+.
What are the key properties of (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole?
(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole has a molecular weight of 129.23 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole is sourced from PubChem (CID 66591938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).