2-morpholin-4-ium-4-ylidene-2-morpholin-4-ylethanedithioic acid

C10H17N2O2S2+ — CID 535627

IUPAC2-morpholin-4-ium-4-ylidene-2-morpholin-4-ylethanedithioic acid
SMILESS=C(S)C(N1CCOCC1)=[N+]1CCOCC1
InChIInChI=1S/C10H16N2O2S2/c15-10(16)9(11-1-5-13-6-2-11)12-3-7-14-8-4-12/h1-8H2/p+1
InChIKeyLVPUBMAMRVMWRH-UHFFFAOYSA-O
MW261.39 g/mol
LogP0.02
Rot. Bonds1

About 2-morpholin-4-ium-4-ylidene-2-morpholin-4-ylethanedithioic acid

2-morpholin-4-ium-4-ylidene-2-morpholin-4-ylethanedithioic acid (PubChem CID 535627) has the molecular formula C10H17N2O2S2+ and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-morpholin-4-ium-4-ylidene-2-morpholin-4-ylethanedithioic acid.

Molecular Properties

Compound Name2-morpholin-4-ium-4-ylidene-2-morpholin-4-ylethanedithioic acid
PubChem CID535627
Molecular FormulaC10H17N2O2S2+
Molecular Weight261.39 g/mol
Exact Mass261.07
IUPAC Name2-morpholin-4-ium-4-ylidene-2-morpholin-4-ylethanedithioic acid
SMILESS=C(S)C(N1CCOCC1)=[N+]1CCOCC1
InChIInChI=1S/C10H16N2O2S2/c15-10(16)9(11-1-5-13-6-2-11)12-3-7-14-8-4-12/h1-8H2/p+1
InChIKeyLVPUBMAMRVMWRH-UHFFFAOYSA-O
XLogP0.02
TPSA24.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ium-4-ylidene-2-morpholin-4-ylethanedithioic acid?
The IUPAC name of 2-morpholin-4-ium-4-ylidene-2-morpholin-4-ylethanedithioic acid (CID 535627) is 2-morpholin-4-ium-4-ylidene-2-morpholin-4-ylethanedithioic acid.
What is the SMILES notation for 2-morpholin-4-ium-4-ylidene-2-morpholin-4-ylethanedithioic acid?
The canonical SMILES for 2-morpholin-4-ium-4-ylidene-2-morpholin-4-ylethanedithioic acid is S=C(S)C(N1CCOCC1)=[N+]1CCOCC1.
What is the InChIKey of 2-morpholin-4-ium-4-ylidene-2-morpholin-4-ylethanedithioic acid?
The InChIKey is LVPUBMAMRVMWRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H16N2O2S2/c15-10(16)9(11-1-5-13-6-2-11)12-3-7-14-8-4-12/h1-8H2/p+1.
What are the key properties of 2-morpholin-4-ium-4-ylidene-2-morpholin-4-ylethanedithioic acid?
2-morpholin-4-ium-4-ylidene-2-morpholin-4-ylethanedithioic acid has a molecular weight of 261.39 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ium-4-ylidene-2-morpholin-4-ylethanedithioic acid is sourced from PubChem (CID 535627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).