4-[2-(2-methylsulfinylethyl)-4-nitrophenyl]morpholine

C13H18N2O4S — CID 141441118

IUPAC4-[2-(2-methylsulfinylethyl)-4-nitrophenyl]morpholine
SMILESCS(=O)CCc1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C13H18N2O4S/c1-20(18)9-4-11-10-12(15(16)17)2-3-13(11)14-5-7-19-8-6-14/h2-3,10H,4-9H2,1H3
InChIKeyZPASGYMMTKWBOV-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.35
Rot. Bonds5

About 4-[2-(2-methylsulfinylethyl)-4-nitrophenyl]morpholine

4-[2-(2-methylsulfinylethyl)-4-nitrophenyl]morpholine (PubChem CID 141441118) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-[2-(2-methylsulfinylethyl)-4-nitrophenyl]morpholine.

Molecular Properties

Compound Name4-[2-(2-methylsulfinylethyl)-4-nitrophenyl]morpholine
PubChem CID141441118
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-[2-(2-methylsulfinylethyl)-4-nitrophenyl]morpholine
SMILESCS(=O)CCc1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C13H18N2O4S/c1-20(18)9-4-11-10-12(15(16)17)2-3-13(11)14-5-7-19-8-6-14/h2-3,10H,4-9H2,1H3
InChIKeyZPASGYMMTKWBOV-UHFFFAOYSA-N
XLogP1.35
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-(2-methylsulfinylethyl)-4-nitrophenyl]morpholine 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

N-methyl-2-morpholin-4-yl-5-nitroaniline
CID 174765763
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
(2-morpholin-4-yl-5-nitrophenyl) hydrogen sulfite
CID 57221693
bis(2-morpholin-4-yl-4-nitrophenyl)methanone
CID 15355385
3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine
CID 69365394
N,N-dimethyl-2-(3-morpholin-4-ylpropyl)-4-nitroaniline
CID 170869990
2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
CID 70552620
2-morpholin-4-yl-4-nitrobenzamide
CID 118024291
[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
CID 28963351
(2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075401
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylsulfinylethyl)-4-nitrophenyl]morpholine?
The IUPAC name of 4-[2-(2-methylsulfinylethyl)-4-nitrophenyl]morpholine (CID 141441118) is 4-[2-(2-methylsulfinylethyl)-4-nitrophenyl]morpholine.
What is the SMILES notation for 4-[2-(2-methylsulfinylethyl)-4-nitrophenyl]morpholine?
The canonical SMILES for 4-[2-(2-methylsulfinylethyl)-4-nitrophenyl]morpholine is CS(=O)CCc1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of 4-[2-(2-methylsulfinylethyl)-4-nitrophenyl]morpholine?
The InChIKey is ZPASGYMMTKWBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-20(18)9-4-11-10-12(15(16)17)2-3-13(11)14-5-7-19-8-6-14/h2-3,10H,4-9H2,1H3.
What are the key properties of 4-[2-(2-methylsulfinylethyl)-4-nitrophenyl]morpholine?
4-[2-(2-methylsulfinylethyl)-4-nitrophenyl]morpholine has a molecular weight of 298.36 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylsulfinylethyl)-4-nitrophenyl]morpholine is sourced from PubChem (CID 141441118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).