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

C13H14ClNOS3 — CID 698763

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] thiomorpholine-4-carbodithioate
SMILESO=C(CSC(=S)N1CCSCC1)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNOS3/c14-11-3-1-10(2-4-11)12(16)9-19-13(17)15-5-7-18-8-6-15/h1-4H,5-9H2
InChIKeyRKIMPSOYLTWPHX-UHFFFAOYSA-N
MW331.92 g/mol
LogP3.59
Rot. Bonds3

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

[2-(4-chlorophenyl)-2-oxoethyl] thiomorpholine-4-carbodithioate (PubChem CID 698763) has the molecular formula C13H14ClNOS3 and a molecular weight of 331.92 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] thiomorpholine-4-carbodithioate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] thiomorpholine-4-carbodithioate
PubChem CID698763
Molecular FormulaC13H14ClNOS3
Molecular Weight331.92 g/mol
Exact Mass330.99
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] thiomorpholine-4-carbodithioate
SMILESO=C(CSC(=S)N1CCSCC1)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNOS3/c14-11-3-1-10(2-4-11)12(16)9-19-13(17)15-5-7-18-8-6-15/h1-4H,5-9H2
InChIKeyRKIMPSOYLTWPHX-UHFFFAOYSA-N
XLogP3.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.92
LogP ≤ 53.59
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

1-(4-Chlorophenyl)-2-((4,5-dihydro-2-thiazolyl)thio)ethanone
CID 867566
Phenacyl piperidine-1-carbodithioate
CID 325090
2-Oxo-2-phenylethyl thiomorpholine-4-carbodithioate
CID 744440
(4-chlorophenyl)[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]methanone
CID 16191991
[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate
CID 46871924
[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906335
ST51033637
CID 2804539
2-(4-Chlorophenyl)-2-oxoethyl 2,6-dimethyl-4-morpholinecarbodithioate
CID 4261147
[3-(3,4-dichlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate
CID 46871925
[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906306
2-(4-Chlorophenyl)-2-oxoethyl morpholine-4-carbodithioate
CID 698733
S-(diethylcarbamothioyl) 2-chlorobenzenecarbothioate
CID 2311521

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] thiomorpholine-4-carbodithioate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] thiomorpholine-4-carbodithioate (CID 698763) is [2-(4-chlorophenyl)-2-oxoethyl] thiomorpholine-4-carbodithioate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] thiomorpholine-4-carbodithioate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] thiomorpholine-4-carbodithioate is O=C(CSC(=S)N1CCSCC1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] thiomorpholine-4-carbodithioate?
The InChIKey is RKIMPSOYLTWPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNOS3/c14-11-3-1-10(2-4-11)12(16)9-19-13(17)15-5-7-18-8-6-15/h1-4H,5-9H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] thiomorpholine-4-carbodithioate?
[2-(4-chlorophenyl)-2-oxoethyl] thiomorpholine-4-carbodithioate has a molecular weight of 331.92 g/mol, XLogP of 3.59, 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] thiomorpholine-4-carbodithioate is sourced from PubChem (CID 698763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).