4-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]morpholin-4-ium

C9H18N3OS+ — CID 6990433

IUPAC4-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]morpholin-4-ium
SMILESC1CNC(SCC[NH+]2CCOCC2)=N1
InChIInChI=1S/C9H17N3OS/c1-2-11-9(10-1)14-8-5-12-3-6-13-7-4-12/h1-8H2,(H,10,11)/p+1
InChIKeyOGQJWUWAZGIKCW-UHFFFAOYSA-O
MW216.33 g/mol
LogP-1.41
Rot. Bonds3

About 4-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]morpholin-4-ium

4-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]morpholin-4-ium (PubChem CID 6990433) has the molecular formula C9H18N3OS+ and a molecular weight of 216.33 g/mol. Its IUPAC name is 4-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]morpholin-4-ium
PubChem CID6990433
Molecular FormulaC9H18N3OS+
Molecular Weight216.33 g/mol
Exact Mass216.12
IUPAC Name4-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]morpholin-4-ium
SMILESC1CNC(SCC[NH+]2CCOCC2)=N1
InChIInChI=1S/C9H17N3OS/c1-2-11-9(10-1)14-8-5-12-3-6-13-7-4-12/h1-8H2,(H,10,11)/p+1
InChIKeyOGQJWUWAZGIKCW-UHFFFAOYSA-O
XLogP-1.41
TPSA38.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]morpholin-4-ium?
The IUPAC name of 4-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]morpholin-4-ium (CID 6990433) is 4-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]morpholin-4-ium.
What is the SMILES notation for 4-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]morpholin-4-ium?
The canonical SMILES for 4-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]morpholin-4-ium is C1CNC(SCC[NH+]2CCOCC2)=N1.
What is the InChIKey of 4-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]morpholin-4-ium?
The InChIKey is OGQJWUWAZGIKCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17N3OS/c1-2-11-9(10-1)14-8-5-12-3-6-13-7-4-12/h1-8H2,(H,10,11)/p+1.
What are the key properties of 4-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]morpholin-4-ium?
4-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]morpholin-4-ium has a molecular weight of 216.33 g/mol, XLogP of -1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]morpholin-4-ium is sourced from PubChem (CID 6990433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).