2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine

C7H16N2OS — CID 164583724

IUPAC2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine
SMILESCOCCNSN1CCCC1
InChIInChI=1S/C7H16N2OS/c1-10-7-4-8-11-9-5-2-3-6-9/h8H,2-7H2,1H3
InChIKeyNMGGUMMMFSYPJL-UHFFFAOYSA-N
MW176.28 g/mol
LogP0.88
Rot. Bonds5

About 2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine

2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine (PubChem CID 164583724) has the molecular formula C7H16N2OS and a molecular weight of 176.28 g/mol. Its IUPAC name is 2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine.

Molecular Properties

Compound Name2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine
PubChem CID164583724
Molecular FormulaC7H16N2OS
Molecular Weight176.28 g/mol
Exact Mass176.10
IUPAC Name2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine
SMILESCOCCNSN1CCCC1
InChIInChI=1S/C7H16N2OS/c1-10-7-4-8-11-9-5-2-3-6-9/h8H,2-7H2,1H3
InChIKeyNMGGUMMMFSYPJL-UHFFFAOYSA-N
XLogP0.88
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine?
The IUPAC name of 2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine (CID 164583724) is 2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine.
What is the SMILES notation for 2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine?
The canonical SMILES for 2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine is COCCNSN1CCCC1.
What is the InChIKey of 2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine?
The InChIKey is NMGGUMMMFSYPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS/c1-10-7-4-8-11-9-5-2-3-6-9/h8H,2-7H2,1H3.
What are the key properties of 2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine?
2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine has a molecular weight of 176.28 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine is sourced from PubChem (CID 164583724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).