2-[8-(aminomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]ethanethiol

C10H20N2S — CID 145086025

IUPAC2-[8-(aminomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]ethanethiol
SMILESNCC12CCCN1CC(CCS)C2
InChIInChI=1S/C10H20N2S/c11-8-10-3-1-4-12(10)7-9(6-10)2-5-13/h9,13H,1-8,11H2
InChIKeyXNEBWVYLRGCJBK-UHFFFAOYSA-N
MW200.35 g/mol
LogP1.12
Rot. Bonds3

About 2-[8-(aminomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]ethanethiol

2-[8-(aminomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]ethanethiol (PubChem CID 145086025) has the molecular formula C10H20N2S and a molecular weight of 200.35 g/mol. Its IUPAC name is 2-[8-(aminomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]ethanethiol.

Molecular Properties

Compound Name2-[8-(aminomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]ethanethiol
PubChem CID145086025
Molecular FormulaC10H20N2S
Molecular Weight200.35 g/mol
Exact Mass200.13
IUPAC Name2-[8-(aminomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]ethanethiol
SMILESNCC12CCCN1CC(CCS)C2
InChIInChI=1S/C10H20N2S/c11-8-10-3-1-4-12(10)7-9(6-10)2-5-13/h9,13H,1-8,11H2
InChIKeyXNEBWVYLRGCJBK-UHFFFAOYSA-N
XLogP1.12
TPSA29.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(aminomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]ethanethiol?
The IUPAC name of 2-[8-(aminomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]ethanethiol (CID 145086025) is 2-[8-(aminomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]ethanethiol.
What is the SMILES notation for 2-[8-(aminomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]ethanethiol?
The canonical SMILES for 2-[8-(aminomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]ethanethiol is NCC12CCCN1CC(CCS)C2.
What is the InChIKey of 2-[8-(aminomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]ethanethiol?
The InChIKey is XNEBWVYLRGCJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S/c11-8-10-3-1-4-12(10)7-9(6-10)2-5-13/h9,13H,1-8,11H2.
What are the key properties of 2-[8-(aminomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]ethanethiol?
2-[8-(aminomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]ethanethiol has a molecular weight of 200.35 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(aminomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]ethanethiol is sourced from PubChem (CID 145086025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).