7-(1,3-dithian-2-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C11H17NOS2 — CID 71324930

IUPAC7-(1,3-dithian-2-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1CCC2C(C3SCCCS3)CCN12
InChIInChI=1S/C11H17NOS2/c13-10-3-2-9-8(4-5-12(9)10)11-14-6-1-7-15-11/h8-9,11H,1-7H2
InChIKeyXIFQHONWHATYMA-UHFFFAOYSA-N
MW243.40 g/mol
LogP2.19
Rot. Bonds1

About 7-(1,3-dithian-2-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

7-(1,3-dithian-2-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 71324930) has the molecular formula C11H17NOS2 and a molecular weight of 243.40 g/mol. Its IUPAC name is 7-(1,3-dithian-2-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name7-(1,3-dithian-2-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID71324930
Molecular FormulaC11H17NOS2
Molecular Weight243.40 g/mol
Exact Mass243.08
IUPAC Name7-(1,3-dithian-2-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1CCC2C(C3SCCCS3)CCN12
InChIInChI=1S/C11H17NOS2/c13-10-3-2-9-8(4-5-12(9)10)11-14-6-1-7-15-11/h8-9,11H,1-7H2
InChIKeyXIFQHONWHATYMA-UHFFFAOYSA-N
XLogP2.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.40
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-dithian-2-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of 7-(1,3-dithian-2-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 71324930) is 7-(1,3-dithian-2-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for 7-(1,3-dithian-2-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for 7-(1,3-dithian-2-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is O=C1CCC2C(C3SCCCS3)CCN12.
What is the InChIKey of 7-(1,3-dithian-2-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is XIFQHONWHATYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS2/c13-10-3-2-9-8(4-5-12(9)10)11-14-6-1-7-15-11/h8-9,11H,1-7H2.
What are the key properties of 7-(1,3-dithian-2-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
7-(1,3-dithian-2-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 243.40 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-dithian-2-yl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 71324930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).