(4-nitrophenyl) thiomorpholine-4-carboxylate

C11H12N2O4S — CID 58116495

IUPAC(4-nitrophenyl) thiomorpholine-4-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCSCC1
InChIInChI=1S/C11H12N2O4S/c14-11(12-5-7-18-8-6-12)17-10-3-1-9(2-4-10)13(15)16/h1-4H,5-8H2
InChIKeyJMSBIYZASKPKGG-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.14
Rot. Bonds2

About (4-nitrophenyl) thiomorpholine-4-carboxylate

(4-nitrophenyl) thiomorpholine-4-carboxylate (PubChem CID 58116495) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is (4-nitrophenyl) thiomorpholine-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) thiomorpholine-4-carboxylate
PubChem CID58116495
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name(4-nitrophenyl) thiomorpholine-4-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCSCC1
InChIInChI=1S/C11H12N2O4S/c14-11(12-5-7-18-8-6-12)17-10-3-1-9(2-4-10)13(15)16/h1-4H,5-8H2
InChIKeyJMSBIYZASKPKGG-UHFFFAOYSA-N
XLogP2.14
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl) thiomorpholine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl) morpholine-4-carboxylate
CID 735624
(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate
CID 59594481
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
CID 165117552
(4-phenoxyphenyl) thiomorpholine-4-carboxylate
CID 15225159
(4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate
CID 59047422
4-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614
(4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate
CID 177160396
(4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate
CID 175471409
(4-nitrophenyl) 2-oxoimidazolidine-1-carboxylate
CID 13464302
(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid
CID 67520815
sodium (4-nitrophenyl) carbonate
CID 172808838

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) thiomorpholine-4-carboxylate?
The IUPAC name of (4-nitrophenyl) thiomorpholine-4-carboxylate (CID 58116495) is (4-nitrophenyl) thiomorpholine-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl) thiomorpholine-4-carboxylate?
The canonical SMILES for (4-nitrophenyl) thiomorpholine-4-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCSCC1.
What is the InChIKey of (4-nitrophenyl) thiomorpholine-4-carboxylate?
The InChIKey is JMSBIYZASKPKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c14-11(12-5-7-18-8-6-12)17-10-3-1-9(2-4-10)13(15)16/h1-4H,5-8H2.
What are the key properties of (4-nitrophenyl) thiomorpholine-4-carboxylate?
(4-nitrophenyl) thiomorpholine-4-carboxylate has a molecular weight of 268.29 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) thiomorpholine-4-carboxylate is sourced from PubChem (CID 58116495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).