1,4-oxathian-2-yl(pyrrolidin-1-yl)methanimine

C9H16N2OS — CID 79969681

IUPAC1,4-oxathian-2-yl(pyrrolidin-1-yl)methanimine
SMILES[H]/N=C(/C1CSCCO1)N1CCCC1
InChIInChI=1S/C9H16N2OS/c10-9(11-3-1-2-4-11)8-7-13-6-5-12-8/h8,10H,1-7H2/b10-9-
InChIKeyHEWOXQMZDLDBGJ-KTKRTIGZSA-N
MW200.31 g/mol
LogP1.19
Rot. Bonds1

About 1,4-oxathian-2-yl(pyrrolidin-1-yl)methanimine

1,4-oxathian-2-yl(pyrrolidin-1-yl)methanimine (PubChem CID 79969681) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 1,4-oxathian-2-yl(pyrrolidin-1-yl)methanimine.

Molecular Properties

Compound Name1,4-oxathian-2-yl(pyrrolidin-1-yl)methanimine
PubChem CID79969681
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name1,4-oxathian-2-yl(pyrrolidin-1-yl)methanimine
SMILES[H]/N=C(/C1CSCCO1)N1CCCC1
InChIInChI=1S/C9H16N2OS/c10-9(11-3-1-2-4-11)8-7-13-6-5-12-8/h8,10H,1-7H2/b10-9-
InChIKeyHEWOXQMZDLDBGJ-KTKRTIGZSA-N
XLogP1.19
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-oxathian-2-yl(pyrrolidin-1-yl)methanimine?
The IUPAC name of 1,4-oxathian-2-yl(pyrrolidin-1-yl)methanimine (CID 79969681) is 1,4-oxathian-2-yl(pyrrolidin-1-yl)methanimine.
What is the SMILES notation for 1,4-oxathian-2-yl(pyrrolidin-1-yl)methanimine?
The canonical SMILES for 1,4-oxathian-2-yl(pyrrolidin-1-yl)methanimine is [H]/N=C(/C1CSCCO1)N1CCCC1.
What is the InChIKey of 1,4-oxathian-2-yl(pyrrolidin-1-yl)methanimine?
The InChIKey is HEWOXQMZDLDBGJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C9H16N2OS/c10-9(11-3-1-2-4-11)8-7-13-6-5-12-8/h8,10H,1-7H2/b10-9-.
What are the key properties of 1,4-oxathian-2-yl(pyrrolidin-1-yl)methanimine?
1,4-oxathian-2-yl(pyrrolidin-1-yl)methanimine has a molecular weight of 200.31 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxathian-2-yl(pyrrolidin-1-yl)methanimine is sourced from PubChem (CID 79969681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).