2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1-thiophen-2-ylethanol

C13H20N2OS — CID 54967833

IUPAC2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1-thiophen-2-ylethanol
SMILESOC(CNC1CCN2CCCC12)c1cccs1
InChIInChI=1S/C13H20N2OS/c16-12(13-4-2-8-17-13)9-14-10-5-7-15-6-1-3-11(10)15/h2,4,8,10-12,14,16H,1,3,5-7,9H2
InChIKeyAPHSKOXMERFHTI-UHFFFAOYSA-N
MW252.38 g/mol
LogP1.61
Rot. Bonds4

About 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1-thiophen-2-ylethanol

2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1-thiophen-2-ylethanol (PubChem CID 54967833) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1-thiophen-2-ylethanol.

Molecular Properties

Compound Name2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1-thiophen-2-ylethanol
PubChem CID54967833
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1-thiophen-2-ylethanol
SMILESOC(CNC1CCN2CCCC12)c1cccs1
InChIInChI=1S/C13H20N2OS/c16-12(13-4-2-8-17-13)9-14-10-5-7-15-6-1-3-11(10)15/h2,4,8,10-12,14,16H,1,3,5-7,9H2
InChIKeyAPHSKOXMERFHTI-UHFFFAOYSA-N
XLogP1.61
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1-thiophen-2-ylethanol?
The IUPAC name of 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1-thiophen-2-ylethanol (CID 54967833) is 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1-thiophen-2-ylethanol.
What is the SMILES notation for 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1-thiophen-2-ylethanol?
The canonical SMILES for 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1-thiophen-2-ylethanol is OC(CNC1CCN2CCCC12)c1cccs1.
What is the InChIKey of 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1-thiophen-2-ylethanol?
The InChIKey is APHSKOXMERFHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c16-12(13-4-2-8-17-13)9-14-10-5-7-15-6-1-3-11(10)15/h2,4,8,10-12,14,16H,1,3,5-7,9H2.
What are the key properties of 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1-thiophen-2-ylethanol?
2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1-thiophen-2-ylethanol has a molecular weight of 252.38 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1-thiophen-2-ylethanol is sourced from PubChem (CID 54967833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).