[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbodithioate

C13H14ClNO2S2 — CID 698733

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbodithioate
SMILESO=C(CSC(=S)N1CCOCC1)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO2S2/c14-11-3-1-10(2-4-11)12(16)9-19-13(18)15-5-7-17-8-6-15/h1-4H,5-9H2
InChIKeyUIQRSEUZLCKNOF-UHFFFAOYSA-N
MW315.85 g/mol
LogP2.87
Rot. Bonds3

About [2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbodithioate

[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbodithioate (PubChem CID 698733) has the molecular formula C13H14ClNO2S2 and a molecular weight of 315.85 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbodithioate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbodithioate
PubChem CID698733
Molecular FormulaC13H14ClNO2S2
Molecular Weight315.85 g/mol
Exact Mass315.02
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbodithioate
SMILESO=C(CSC(=S)N1CCOCC1)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO2S2/c14-11-3-1-10(2-4-11)12(16)9-19-13(18)15-5-7-17-8-6-15/h1-4H,5-9H2
InChIKeyUIQRSEUZLCKNOF-UHFFFAOYSA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Oxo-2-phenylethyl morpholine-4-carbodithioate
CID 763992
2-Oxo-2-phenylethyl 2,6-dimethylmorpholine-4-carbodithioate
CID 3784095
1-(4-Chlorophenyl)-3-morpholin-4-ylpropan-1-one
CID 723918
1-(4-Chlorophenyl)-2-(4-morpholinyl)-2-thioxoethanone
CID 15544085
[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate
CID 46871924
[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906335
4-Thiomorpholinecarbodithioic acid [2-(4-chlorophenyl)-2-oxoethyl] ester
CID 698763
ST51033637
CID 2804539
2-(4-Chlorophenyl)-2-oxoethyl 2,6-dimethyl-4-morpholinecarbodithioate
CID 4261147
Cambridge id 5255857
CID 2837690
(3-Oxo-1,3-diphenylpropyl) morpholine-4-carbodithioate
CID 60150708
(1,4-Dioxonaphthalen-2-yl)methyl morpholine-4-carbodithioate
CID 145962198

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbodithioate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbodithioate (CID 698733) is [2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbodithioate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbodithioate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbodithioate is O=C(CSC(=S)N1CCOCC1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbodithioate?
The InChIKey is UIQRSEUZLCKNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2S2/c14-11-3-1-10(2-4-11)12(16)9-19-13(18)15-5-7-17-8-6-15/h1-4H,5-9H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbodithioate?
[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbodithioate has a molecular weight of 315.85 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbodithioate is sourced from PubChem (CID 698733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).