methyl 2-morpholin-4-yl-2-oxoethanedithioate

C7H11NO2S2 — CID 22397235

IUPACmethyl 2-morpholin-4-yl-2-oxoethanedithioate
SMILESCSC(=S)C(=O)N1CCOCC1
InChIInChI=1S/C7H11NO2S2/c1-12-7(11)6(9)8-2-4-10-5-3-8/h2-5H2,1H3
InChIKeyUKQBXOWVRALPPW-UHFFFAOYSA-N
MW205.30 g/mol
LogP0.54
Rot. Bonds

About methyl 2-morpholin-4-yl-2-oxoethanedithioate

methyl 2-morpholin-4-yl-2-oxoethanedithioate (PubChem CID 22397235) has the molecular formula C7H11NO2S2 and a molecular weight of 205.30 g/mol. Its IUPAC name is methyl 2-morpholin-4-yl-2-oxoethanedithioate.

Molecular Properties

Compound Namemethyl 2-morpholin-4-yl-2-oxoethanedithioate
PubChem CID22397235
Molecular FormulaC7H11NO2S2
Molecular Weight205.30 g/mol
Exact Mass205.02
IUPAC Namemethyl 2-morpholin-4-yl-2-oxoethanedithioate
SMILESCSC(=S)C(=O)N1CCOCC1
InChIInChI=1S/C7H11NO2S2/c1-12-7(11)6(9)8-2-4-10-5-3-8/h2-5H2,1H3
InChIKeyUKQBXOWVRALPPW-UHFFFAOYSA-N
XLogP0.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-morpholin-4-yl-2-oxoethanedithioate?
The IUPAC name of methyl 2-morpholin-4-yl-2-oxoethanedithioate (CID 22397235) is methyl 2-morpholin-4-yl-2-oxoethanedithioate.
What is the SMILES notation for methyl 2-morpholin-4-yl-2-oxoethanedithioate?
The canonical SMILES for methyl 2-morpholin-4-yl-2-oxoethanedithioate is CSC(=S)C(=O)N1CCOCC1.
What is the InChIKey of methyl 2-morpholin-4-yl-2-oxoethanedithioate?
The InChIKey is UKQBXOWVRALPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S2/c1-12-7(11)6(9)8-2-4-10-5-3-8/h2-5H2,1H3.
What are the key properties of methyl 2-morpholin-4-yl-2-oxoethanedithioate?
methyl 2-morpholin-4-yl-2-oxoethanedithioate has a molecular weight of 205.30 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-morpholin-4-yl-2-oxoethanedithioate is sourced from PubChem (CID 22397235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).