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

C13H14N2O4S2 — CID 872333

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] morpholine-4-carbodithioate
SMILESO=C(CSC(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O4S2/c16-12(10-1-3-11(4-2-10)15(17)18)9-21-13(20)14-5-7-19-8-6-14/h1-4H,5-9H2
InChIKeySKNCXZLBDVZUIM-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.13
Rot. Bonds4

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

[2-(4-nitrophenyl)-2-oxoethyl] morpholine-4-carbodithioate (PubChem CID 872333) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] morpholine-4-carbodithioate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] morpholine-4-carbodithioate
PubChem CID872333
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] morpholine-4-carbodithioate
SMILESO=C(CSC(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O4S2/c16-12(10-1-3-11(4-2-10)15(17)18)9-21-13(20)14-5-7-19-8-6-14/h1-4H,5-9H2
InChIKeySKNCXZLBDVZUIM-UHFFFAOYSA-N
XLogP2.13
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[3-(4-nitrophenyl)-3-oxopropyl] morpholine-4-carbodithioate
CID 54324305
[2-(4-nitrophenyl)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate
CID 9457396
[2-(4-methoxyphenyl)-2-oxoethyl] morpholine-4-carbodithioate
CID 24894420
1-morpholin-4-yl-2-(4-nitrophenyl)ethanethione
CID 46887259
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 9033152
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
2-(3-nitroanilino)ethyl morpholine-4-carbodithioate
CID 17352782
(4-nitrophenyl) morpholine-4-carboxylate
CID 735624
S-[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbothioate
CID 2726464
2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one
CID 134865492
morpholin-4-yl-(3-nitrophenyl)methanethione
CID 619828
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] morpholine-4-carbodithioate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] morpholine-4-carbodithioate (CID 872333) is [2-(4-nitrophenyl)-2-oxoethyl] morpholine-4-carbodithioate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] morpholine-4-carbodithioate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] morpholine-4-carbodithioate is O=C(CSC(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] morpholine-4-carbodithioate?
The InChIKey is SKNCXZLBDVZUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c16-12(10-1-3-11(4-2-10)15(17)18)9-21-13(20)14-5-7-19-8-6-14/h1-4H,5-9H2.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] morpholine-4-carbodithioate?
[2-(4-nitrophenyl)-2-oxoethyl] morpholine-4-carbodithioate has a molecular weight of 326.40 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] morpholine-4-carbodithioate is sourced from PubChem (CID 872333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).