[2-(4-chlorophenyl)-2-oxoethyl] 2,6-dimethylmorpholine-4-carbodithioate

C15H18ClNO2S2 — CID 4261147

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 2,6-dimethylmorpholine-4-carbodithioate
SMILESCC1CN(C(=S)SCC(=O)c2ccc(Cl)cc2)CC(C)O1
InChIInChI=1S/C15H18ClNO2S2/c1-10-7-17(8-11(2)19-10)15(20)21-9-14(18)12-3-5-13(16)6-4-12/h3-6,10-11H,7-9H2,1-2H3
InChIKeyZADGZKVBRMTULA-UHFFFAOYSA-N
MW343.90 g/mol
LogP3.65
Rot. Bonds3

About [2-(4-chlorophenyl)-2-oxoethyl] 2,6-dimethylmorpholine-4-carbodithioate

[2-(4-chlorophenyl)-2-oxoethyl] 2,6-dimethylmorpholine-4-carbodithioate (PubChem CID 4261147) has the molecular formula C15H18ClNO2S2 and a molecular weight of 343.90 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2,6-dimethylmorpholine-4-carbodithioate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 2,6-dimethylmorpholine-4-carbodithioate
PubChem CID4261147
Molecular FormulaC15H18ClNO2S2
Molecular Weight343.90 g/mol
Exact Mass343.05
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 2,6-dimethylmorpholine-4-carbodithioate
SMILESCC1CN(C(=S)SCC(=O)c2ccc(Cl)cc2)CC(C)O1
InChIInChI=1S/C15H18ClNO2S2/c1-10-7-17(8-11(2)19-10)15(20)21-9-14(18)12-3-5-13(16)6-4-12/h3-6,10-11H,7-9H2,1-2H3
InChIKeyZADGZKVBRMTULA-UHFFFAOYSA-N
XLogP3.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.90
LogP ≤ 53.65
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
(3-Methyl-1,4-dioxonaphthalen-2-yl)methyl 2,6-dimethylmorpholine-4-carbodithioate
CID 145962262
4-Thiomorpholinecarbodithioic acid [2-(4-chlorophenyl)-2-oxoethyl] ester
CID 698763
ST51033637
CID 2804539
Cambridge id 5255857
CID 2837690
N-[2-(4-Chlorobenzoyl)propene-3-yl]morpholine
CID 456565
2-(4-Chlorophenyl)-2-oxoethyl morpholine-4-carbodithioate
CID 698733

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2,6-dimethylmorpholine-4-carbodithioate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2,6-dimethylmorpholine-4-carbodithioate (CID 4261147) is [2-(4-chlorophenyl)-2-oxoethyl] 2,6-dimethylmorpholine-4-carbodithioate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2,6-dimethylmorpholine-4-carbodithioate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2,6-dimethylmorpholine-4-carbodithioate is CC1CN(C(=S)SCC(=O)c2ccc(Cl)cc2)CC(C)O1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2,6-dimethylmorpholine-4-carbodithioate?
The InChIKey is ZADGZKVBRMTULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2S2/c1-10-7-17(8-11(2)19-10)15(20)21-9-14(18)12-3-5-13(16)6-4-12/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2,6-dimethylmorpholine-4-carbodithioate?
[2-(4-chlorophenyl)-2-oxoethyl] 2,6-dimethylmorpholine-4-carbodithioate has a molecular weight of 343.90 g/mol, XLogP of 3.65, 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] 2,6-dimethylmorpholine-4-carbodithioate is sourced from PubChem (CID 4261147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).