4-[(4-nitrophenyl)methyl]thiomorpholine

C11H14N2O2S — CID 762900

IUPAC4-[(4-nitrophenyl)methyl]thiomorpholine
SMILESO=[N+]([O-])c1ccc(CN2CCSCC2)cc1
InChIInChI=1S/C11H14N2O2S/c14-13(15)11-3-1-10(2-4-11)9-12-5-7-16-8-6-12/h1-4H,5-9H2
InChIKeyNZEPOTOSLXJCLQ-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.14
Rot. Bonds3

About 4-[(4-nitrophenyl)methyl]thiomorpholine

4-[(4-nitrophenyl)methyl]thiomorpholine (PubChem CID 762900) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methyl]thiomorpholine.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methyl]thiomorpholine
PubChem CID762900
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name4-[(4-nitrophenyl)methyl]thiomorpholine
SMILESO=[N+]([O-])c1ccc(CN2CCSCC2)cc1
InChIInChI=1S/C11H14N2O2S/c14-13(15)11-3-1-10(2-4-11)9-12-5-7-16-8-6-12/h1-4H,5-9H2
InChIKeyNZEPOTOSLXJCLQ-UHFFFAOYSA-N
XLogP2.14
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phenylpropylamine derivative 3
CID 46212857
p-Nitrobenzyl thiocyanate
CID 83306
(4-Nitrophenyl)-pyrrolidin-1-ylmethanethione
CID 831466
1-(Methylsulfonyl)-4-(4-nitrobenzyl)piperazine
CID 787153
(4-Nitrobenzyl)trimethylammonium chloride
CID 16211872
1-[(4-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 2162901
4-[3-(2-Nitrophenyl)-2-propen-1-yl]thiomorpholine
CID 783356
1-[(4-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine
CID 9514475
4-Benzyl-1-(4-nitrobenzyl)piperidine
CID 764785
4-Methyl-1-(2-nitro-benzyl)-piperidine
CID 15153360
1-(4-Nitrobenzyl)azepane
CID 764536
2-(4-Nitrophenyl)-1,3-thiazolidine
CID 2771066

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)methyl]thiomorpholine?
The IUPAC name of 4-[(4-nitrophenyl)methyl]thiomorpholine (CID 762900) is 4-[(4-nitrophenyl)methyl]thiomorpholine.
What is the SMILES notation for 4-[(4-nitrophenyl)methyl]thiomorpholine?
The canonical SMILES for 4-[(4-nitrophenyl)methyl]thiomorpholine is O=[N+]([O-])c1ccc(CN2CCSCC2)cc1.
What is the InChIKey of 4-[(4-nitrophenyl)methyl]thiomorpholine?
The InChIKey is NZEPOTOSLXJCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c14-13(15)11-3-1-10(2-4-11)9-12-5-7-16-8-6-12/h1-4H,5-9H2.
What are the key properties of 4-[(4-nitrophenyl)methyl]thiomorpholine?
4-[(4-nitrophenyl)methyl]thiomorpholine has a molecular weight of 238.31 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methyl]thiomorpholine is sourced from PubChem (CID 762900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).