[3-(4-nitrophenyl)-3-oxopropyl] morpholine-4-carbodithioate

C14H16N2O4S2 — CID 54324305

IUPAC[3-(4-nitrophenyl)-3-oxopropyl] morpholine-4-carbodithioate
SMILESO=C(CCSC(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O4S2/c17-13(11-1-3-12(4-2-11)16(18)19)5-10-22-14(21)15-6-8-20-9-7-15/h1-4H,5-10H2
InChIKeySTVDGYXGJJQJKY-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.52
Rot. Bonds5

About [3-(4-nitrophenyl)-3-oxopropyl] morpholine-4-carbodithioate

[3-(4-nitrophenyl)-3-oxopropyl] morpholine-4-carbodithioate (PubChem CID 54324305) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is [3-(4-nitrophenyl)-3-oxopropyl] morpholine-4-carbodithioate.

Molecular Properties

Compound Name[3-(4-nitrophenyl)-3-oxopropyl] morpholine-4-carbodithioate
PubChem CID54324305
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name[3-(4-nitrophenyl)-3-oxopropyl] morpholine-4-carbodithioate
SMILESO=C(CCSC(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O4S2/c17-13(11-1-3-12(4-2-11)16(18)19)5-10-22-14(21)15-6-8-20-9-7-15/h1-4H,5-10H2
InChIKeySTVDGYXGJJQJKY-UHFFFAOYSA-N
XLogP2.52
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.52
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

[2-(4-nitrophenyl)-2-oxoethyl] morpholine-4-carbodithioate
CID 872333
[2-(4-nitrophenyl)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate
CID 9457396
2-(3-nitroanilino)ethyl morpholine-4-carbodithioate
CID 17352782
1-morpholin-4-yl-2-(4-nitrophenyl)ethanethione
CID 46887259
[2-(4-methoxyphenyl)-2-oxoethyl] morpholine-4-carbodithioate
CID 24894420
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
(3-morpholin-4-yl-3-oxopropyl) pyrrolidine-1-carbodithioate
CID 7342265
1-(4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)propan-1-one
CID 53415708
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 9033152
(4-nitrophenyl) morpholine-4-carboxylate
CID 735624
1-(4-morpholin-4-ylphenyl)-3-(5-nitrofuran-2-yl)propan-1-one
CID 134815876
2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one
CID 134865492

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenyl)-3-oxopropyl] morpholine-4-carbodithioate?
The IUPAC name of [3-(4-nitrophenyl)-3-oxopropyl] morpholine-4-carbodithioate (CID 54324305) is [3-(4-nitrophenyl)-3-oxopropyl] morpholine-4-carbodithioate.
What is the SMILES notation for [3-(4-nitrophenyl)-3-oxopropyl] morpholine-4-carbodithioate?
The canonical SMILES for [3-(4-nitrophenyl)-3-oxopropyl] morpholine-4-carbodithioate is O=C(CCSC(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-(4-nitrophenyl)-3-oxopropyl] morpholine-4-carbodithioate?
The InChIKey is STVDGYXGJJQJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c17-13(11-1-3-12(4-2-11)16(18)19)5-10-22-14(21)15-6-8-20-9-7-15/h1-4H,5-10H2.
What are the key properties of [3-(4-nitrophenyl)-3-oxopropyl] morpholine-4-carbodithioate?
[3-(4-nitrophenyl)-3-oxopropyl] morpholine-4-carbodithioate has a molecular weight of 340.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenyl)-3-oxopropyl] morpholine-4-carbodithioate is sourced from PubChem (CID 54324305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).