(3-ethyl-1,4-dithian-2-yl)-morpholin-4-ylmethanimine

C11H20N2OS2 — CID 115388970

IUPAC(3-ethyl-1,4-dithian-2-yl)-morpholin-4-ylmethanimine
SMILES[H]/N=C(/C1SCCSC1CC)N1CCOCC1
InChIInChI=1S/C11H20N2OS2/c1-2-9-10(16-8-7-15-9)11(12)13-3-5-14-6-4-13/h9-10,12H,2-8H2,1H3/b12-11-
InChIKeyXOGRKBOZGXAOIK-QXMHVHEDSA-N
MW260.43 g/mol
LogP1.92
Rot. Bonds2

About (3-ethyl-1,4-dithian-2-yl)-morpholin-4-ylmethanimine

(3-ethyl-1,4-dithian-2-yl)-morpholin-4-ylmethanimine (PubChem CID 115388970) has the molecular formula C11H20N2OS2 and a molecular weight of 260.43 g/mol. Its IUPAC name is (3-ethyl-1,4-dithian-2-yl)-morpholin-4-ylmethanimine.

Molecular Properties

Compound Name(3-ethyl-1,4-dithian-2-yl)-morpholin-4-ylmethanimine
PubChem CID115388970
Molecular FormulaC11H20N2OS2
Molecular Weight260.43 g/mol
Exact Mass260.10
IUPAC Name(3-ethyl-1,4-dithian-2-yl)-morpholin-4-ylmethanimine
SMILES[H]/N=C(/C1SCCSC1CC)N1CCOCC1
InChIInChI=1S/C11H20N2OS2/c1-2-9-10(16-8-7-15-9)11(12)13-3-5-14-6-4-13/h9-10,12H,2-8H2,1H3/b12-11-
InChIKeyXOGRKBOZGXAOIK-QXMHVHEDSA-N
XLogP1.92
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3-ethyl-1,4-dithian-2-yl)-morpholin-4-ylmethanimine?
The IUPAC name of (3-ethyl-1,4-dithian-2-yl)-morpholin-4-ylmethanimine (CID 115388970) is (3-ethyl-1,4-dithian-2-yl)-morpholin-4-ylmethanimine.
What is the SMILES notation for (3-ethyl-1,4-dithian-2-yl)-morpholin-4-ylmethanimine?
The canonical SMILES for (3-ethyl-1,4-dithian-2-yl)-morpholin-4-ylmethanimine is [H]/N=C(/C1SCCSC1CC)N1CCOCC1.
What is the InChIKey of (3-ethyl-1,4-dithian-2-yl)-morpholin-4-ylmethanimine?
The InChIKey is XOGRKBOZGXAOIK-QXMHVHEDSA-N. The full InChI is InChI=1S/C11H20N2OS2/c1-2-9-10(16-8-7-15-9)11(12)13-3-5-14-6-4-13/h9-10,12H,2-8H2,1H3/b12-11-.
What are the key properties of (3-ethyl-1,4-dithian-2-yl)-morpholin-4-ylmethanimine?
(3-ethyl-1,4-dithian-2-yl)-morpholin-4-ylmethanimine has a molecular weight of 260.43 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,4-dithian-2-yl)-morpholin-4-ylmethanimine is sourced from PubChem (CID 115388970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).