2-(3-oxo-1H-isoindol-2-yl)ethyl morpholine-4-carbodithioate

C15H18N2O2S2 — CID 594742

IUPAC2-(3-oxo-1H-isoindol-2-yl)ethyl morpholine-4-carbodithioate
SMILESO=C1c2ccccc2CN1CCSC(=S)N1CCOCC1
InChIInChI=1S/C15H18N2O2S2/c18-14-13-4-2-1-3-12(13)11-17(14)7-10-21-15(20)16-5-8-19-9-6-16/h1-4H,5-11H2
InChIKeyGFUFXWLTJNTOFQ-UHFFFAOYSA-N
MW322.45 g/mol
LogP1.99
Rot. Bonds3

About 2-(3-oxo-1H-isoindol-2-yl)ethyl morpholine-4-carbodithioate

2-(3-oxo-1H-isoindol-2-yl)ethyl morpholine-4-carbodithioate (PubChem CID 594742) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-(3-oxo-1H-isoindol-2-yl)ethyl morpholine-4-carbodithioate.

Molecular Properties

Compound Name2-(3-oxo-1H-isoindol-2-yl)ethyl morpholine-4-carbodithioate
PubChem CID594742
Molecular FormulaC15H18N2O2S2
Molecular Weight322.45 g/mol
Exact Mass322.08
IUPAC Name2-(3-oxo-1H-isoindol-2-yl)ethyl morpholine-4-carbodithioate
SMILESO=C1c2ccccc2CN1CCSC(=S)N1CCOCC1
InChIInChI=1S/C15H18N2O2S2/c18-14-13-4-2-1-3-12(13)11-17(14)7-10-21-15(20)16-5-8-19-9-6-16/h1-4H,5-11H2
InChIKeyGFUFXWLTJNTOFQ-UHFFFAOYSA-N
XLogP1.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.99
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 2-(3-oxo-1H-isoindol-2-yl)ethyl morpholine-4-carbodithioate?
The IUPAC name of 2-(3-oxo-1H-isoindol-2-yl)ethyl morpholine-4-carbodithioate (CID 594742) is 2-(3-oxo-1H-isoindol-2-yl)ethyl morpholine-4-carbodithioate.
What is the SMILES notation for 2-(3-oxo-1H-isoindol-2-yl)ethyl morpholine-4-carbodithioate?
The canonical SMILES for 2-(3-oxo-1H-isoindol-2-yl)ethyl morpholine-4-carbodithioate is O=C1c2ccccc2CN1CCSC(=S)N1CCOCC1.
What is the InChIKey of 2-(3-oxo-1H-isoindol-2-yl)ethyl morpholine-4-carbodithioate?
The InChIKey is GFUFXWLTJNTOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c18-14-13-4-2-1-3-12(13)11-17(14)7-10-21-15(20)16-5-8-19-9-6-16/h1-4H,5-11H2.
What are the key properties of 2-(3-oxo-1H-isoindol-2-yl)ethyl morpholine-4-carbodithioate?
2-(3-oxo-1H-isoindol-2-yl)ethyl morpholine-4-carbodithioate has a molecular weight of 322.45 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1H-isoindol-2-yl)ethyl morpholine-4-carbodithioate is sourced from PubChem (CID 594742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).