1-morpholin-4-ium-4-yl-2-sulfanylethanone

C6H12NO2S+ — CID 5182798

IUPAC1-morpholin-4-ium-4-yl-2-sulfanylethanone
SMILESO=C(CS)[NH+]1CCOCC1
InChIInChI=1S/C6H11NO2S/c8-6(5-10)7-1-3-9-4-2-7/h10H,1-5H2/p+1
InChIKeyMCUXYBBFLCGNJU-UHFFFAOYSA-O
MW162.23 g/mol
LogP-1.64
Rot. Bonds1

About 1-morpholin-4-ium-4-yl-2-sulfanylethanone

1-morpholin-4-ium-4-yl-2-sulfanylethanone (PubChem CID 5182798) has the molecular formula C6H12NO2S+ and a molecular weight of 162.23 g/mol. Its IUPAC name is 1-morpholin-4-ium-4-yl-2-sulfanylethanone.

Molecular Properties

Compound Name1-morpholin-4-ium-4-yl-2-sulfanylethanone
PubChem CID5182798
Molecular FormulaC6H12NO2S+
Molecular Weight162.23 g/mol
Exact Mass162.06
IUPAC Name1-morpholin-4-ium-4-yl-2-sulfanylethanone
SMILESO=C(CS)[NH+]1CCOCC1
InChIInChI=1S/C6H11NO2S/c8-6(5-10)7-1-3-9-4-2-7/h10H,1-5H2/p+1
InChIKeyMCUXYBBFLCGNJU-UHFFFAOYSA-O
XLogP-1.64
TPSA30.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 5-1.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-ium-4-yl-2-sulfanylethanone?
The IUPAC name of 1-morpholin-4-ium-4-yl-2-sulfanylethanone (CID 5182798) is 1-morpholin-4-ium-4-yl-2-sulfanylethanone.
What is the SMILES notation for 1-morpholin-4-ium-4-yl-2-sulfanylethanone?
The canonical SMILES for 1-morpholin-4-ium-4-yl-2-sulfanylethanone is O=C(CS)[NH+]1CCOCC1.
What is the InChIKey of 1-morpholin-4-ium-4-yl-2-sulfanylethanone?
The InChIKey is MCUXYBBFLCGNJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11NO2S/c8-6(5-10)7-1-3-9-4-2-7/h10H,1-5H2/p+1.
What are the key properties of 1-morpholin-4-ium-4-yl-2-sulfanylethanone?
1-morpholin-4-ium-4-yl-2-sulfanylethanone has a molecular weight of 162.23 g/mol, XLogP of -1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-ium-4-yl-2-sulfanylethanone is sourced from PubChem (CID 5182798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).