2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine;dihydrate

C7H20N2O3S — CID 170732556

IUPAC2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine;dihydrate
SMILESCOCCNSN1CCCC1.O.O
InChIInChI=1S/C7H16N2OS.2H2O/c1-10-7-4-8-11-9-5-2-3-6-9;;/h8H,2-7H2,1H3;2*1H2
InChIKeyHYFSGPRIBTXUEQ-UHFFFAOYSA-N
MW212.31 g/mol
LogP-0.77
Rot. Bonds5

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

2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine;dihydrate (PubChem CID 170732556) has the molecular formula C7H20N2O3S and a molecular weight of 212.31 g/mol. Its IUPAC name is 2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine;dihydrate.

Molecular Properties

Compound Name2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine;dihydrate
PubChem CID170732556
Molecular FormulaC7H20N2O3S
Molecular Weight212.31 g/mol
Exact Mass212.12
IUPAC Name2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine;dihydrate
SMILESCOCCNSN1CCCC1.O.O
InChIInChI=1S/C7H16N2OS.2H2O/c1-10-7-4-8-11-9-5-2-3-6-9;;/h8H,2-7H2,1H3;2*1H2
InChIKeyHYFSGPRIBTXUEQ-UHFFFAOYSA-N
XLogP-0.77
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 5-0.77
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;dihydrate?
The IUPAC name of 2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine;dihydrate (CID 170732556) is 2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine;dihydrate.
What is the SMILES notation for 2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine;dihydrate?
The canonical SMILES for 2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine;dihydrate is COCCNSN1CCCC1.O.O.
What is the InChIKey of 2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine;dihydrate?
The InChIKey is HYFSGPRIBTXUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS.2H2O/c1-10-7-4-8-11-9-5-2-3-6-9;;/h8H,2-7H2,1H3;2*1H2.
What are the key properties of 2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine;dihydrate?
2-methoxy-N-pyrrolidin-1-ylsulfanylethanamine;dihydrate has a molecular weight of 212.31 g/mol, XLogP of -0.77, 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;dihydrate is sourced from PubChem (CID 170732556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).