phenacyl 2,6-dimethylmorpholine-4-carbodithioate

C15H19NO2S2 — CID 3784095

IUPACphenacyl 2,6-dimethylmorpholine-4-carbodithioate
SMILESCC1CN(C(=S)SCC(=O)c2ccccc2)CC(C)O1
InChIInChI=1S/C15H19NO2S2/c1-11-8-16(9-12(2)18-11)15(19)20-10-14(17)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3
InChIKeyXHCRBCJFUHNONY-UHFFFAOYSA-N
MW309.46 g/mol
LogP3.00
Rot. Bonds3

About phenacyl 2,6-dimethylmorpholine-4-carbodithioate

phenacyl 2,6-dimethylmorpholine-4-carbodithioate (PubChem CID 3784095) has the molecular formula C15H19NO2S2 and a molecular weight of 309.46 g/mol. Its IUPAC name is phenacyl 2,6-dimethylmorpholine-4-carbodithioate.

Molecular Properties

Compound Namephenacyl 2,6-dimethylmorpholine-4-carbodithioate
PubChem CID3784095
Molecular FormulaC15H19NO2S2
Molecular Weight309.46 g/mol
Exact Mass309.09
IUPAC Namephenacyl 2,6-dimethylmorpholine-4-carbodithioate
SMILESCC1CN(C(=S)SCC(=O)c2ccccc2)CC(C)O1
InChIInChI=1S/C15H19NO2S2/c1-11-8-16(9-12(2)18-11)15(19)20-10-14(17)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3
InChIKeyXHCRBCJFUHNONY-UHFFFAOYSA-N
XLogP3.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 53.00
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 2,6-dimethylmorpholine-4-carbodithioate?
The IUPAC name of phenacyl 2,6-dimethylmorpholine-4-carbodithioate (CID 3784095) is phenacyl 2,6-dimethylmorpholine-4-carbodithioate.
What is the SMILES notation for phenacyl 2,6-dimethylmorpholine-4-carbodithioate?
The canonical SMILES for phenacyl 2,6-dimethylmorpholine-4-carbodithioate is CC1CN(C(=S)SCC(=O)c2ccccc2)CC(C)O1.
What is the InChIKey of phenacyl 2,6-dimethylmorpholine-4-carbodithioate?
The InChIKey is XHCRBCJFUHNONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S2/c1-11-8-16(9-12(2)18-11)15(19)20-10-14(17)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3.
What are the key properties of phenacyl 2,6-dimethylmorpholine-4-carbodithioate?
phenacyl 2,6-dimethylmorpholine-4-carbodithioate has a molecular weight of 309.46 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2,6-dimethylmorpholine-4-carbodithioate is sourced from PubChem (CID 3784095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).