phenacyl morpholine-4-carbodithioate

C13H15NO2S2 — CID 763992

IUPACphenacyl morpholine-4-carbodithioate
SMILESO=C(CSC(=S)N1CCOCC1)c1ccccc1
InChIInChI=1S/C13H15NO2S2/c15-12(11-4-2-1-3-5-11)10-18-13(17)14-6-8-16-9-7-14/h1-5H,6-10H2
InChIKeyLOSQNMWWTMNITB-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.22
Rot. Bonds3

About phenacyl morpholine-4-carbodithioate

phenacyl morpholine-4-carbodithioate (PubChem CID 763992) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is phenacyl morpholine-4-carbodithioate.

Molecular Properties

Compound Namephenacyl morpholine-4-carbodithioate
PubChem CID763992
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Namephenacyl morpholine-4-carbodithioate
SMILESO=C(CSC(=S)N1CCOCC1)c1ccccc1
InChIInChI=1S/C13H15NO2S2/c15-12(11-4-2-1-3-5-11)10-18-13(17)14-6-8-16-9-7-14/h1-5H,6-10H2
InChIKeyLOSQNMWWTMNITB-UHFFFAOYSA-N
XLogP2.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.22
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 phenacyl morpholine-4-carbodithioate?
The IUPAC name of phenacyl morpholine-4-carbodithioate (CID 763992) is phenacyl morpholine-4-carbodithioate.
What is the SMILES notation for phenacyl morpholine-4-carbodithioate?
The canonical SMILES for phenacyl morpholine-4-carbodithioate is O=C(CSC(=S)N1CCOCC1)c1ccccc1.
What is the InChIKey of phenacyl morpholine-4-carbodithioate?
The InChIKey is LOSQNMWWTMNITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c15-12(11-4-2-1-3-5-11)10-18-13(17)14-6-8-16-9-7-14/h1-5H,6-10H2.
What are the key properties of phenacyl morpholine-4-carbodithioate?
phenacyl morpholine-4-carbodithioate has a molecular weight of 281.40 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl morpholine-4-carbodithioate is sourced from PubChem (CID 763992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).