4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine

C13H22N3O3S2+ — CID 157328647

IUPAC4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine
SMILESC[n+]1ccn(S(=O)(=O)N2CCSCC2C2CCCCO2)c1
InChIInChI=1S/C13H22N3O3S2/c1-14-5-6-15(11-14)21(17,18)16-7-9-20-10-12(16)13-4-2-3-8-19-13/h5-6,11-13H,2-4,7-10H2,1H3/q+1
InChIKeyIKOFHFCUEHUIAQ-UHFFFAOYSA-N
MW332.47 g/mol
LogP0.39
Rot. Bonds3

About 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine

4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine (PubChem CID 157328647) has the molecular formula C13H22N3O3S2+ and a molecular weight of 332.47 g/mol. Its IUPAC name is 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine.

Molecular Properties

Compound Name4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine
PubChem CID157328647
Molecular FormulaC13H22N3O3S2+
Molecular Weight332.47 g/mol
Exact Mass332.11
IUPAC Name4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine
SMILESC[n+]1ccn(S(=O)(=O)N2CCSCC2C2CCCCO2)c1
InChIInChI=1S/C13H22N3O3S2/c1-14-5-6-15(11-14)21(17,18)16-7-9-20-10-12(16)13-4-2-3-8-19-13/h5-6,11-13H,2-4,7-10H2,1H3/q+1
InChIKeyIKOFHFCUEHUIAQ-UHFFFAOYSA-N
XLogP0.39
TPSA55.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine?
The IUPAC name of 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine (CID 157328647) is 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine.
What is the SMILES notation for 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine?
The canonical SMILES for 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine is C[n+]1ccn(S(=O)(=O)N2CCSCC2C2CCCCO2)c1.
What is the InChIKey of 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine?
The InChIKey is IKOFHFCUEHUIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N3O3S2/c1-14-5-6-15(11-14)21(17,18)16-7-9-20-10-12(16)13-4-2-3-8-19-13/h5-6,11-13H,2-4,7-10H2,1H3/q+1.
What are the key properties of 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine?
4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine has a molecular weight of 332.47 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(oxan-2-yl)thiomorpholine is sourced from PubChem (CID 157328647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).