4-[(E)-3-(2-nitrophenyl)prop-2-enyl]thiomorpholine

C13H16N2O2S — CID 783356

IUPAC4-[(E)-3-(2-nitrophenyl)prop-2-enyl]thiomorpholine
SMILESO=[N+]([O-])c1ccccc1/C=C/CN1CCSCC1
InChIInChI=1S/C13H16N2O2S/c16-15(17)13-6-2-1-4-12(13)5-3-7-14-8-10-18-11-9-14/h1-6H,7-11H2/b5-3+
InChIKeyZENCZLBDXHWVRN-HWKANZROSA-N
MW264.35 g/mol
LogP2.66
Rot. Bonds4

About 4-[(E)-3-(2-nitrophenyl)prop-2-enyl]thiomorpholine

4-[(E)-3-(2-nitrophenyl)prop-2-enyl]thiomorpholine (PubChem CID 783356) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-[(E)-3-(2-nitrophenyl)prop-2-enyl]thiomorpholine.

Molecular Properties

Compound Name4-[(E)-3-(2-nitrophenyl)prop-2-enyl]thiomorpholine
PubChem CID783356
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name4-[(E)-3-(2-nitrophenyl)prop-2-enyl]thiomorpholine
SMILESO=[N+]([O-])c1ccccc1/C=C/CN1CCSCC1
InChIInChI=1S/C13H16N2O2S/c16-15(17)13-6-2-1-4-12(13)5-3-7-14-8-10-18-11-9-14/h1-6H,7-11H2/b5-3+
InChIKeyZENCZLBDXHWVRN-HWKANZROSA-N
XLogP2.66
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.66
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

4-(4-Nitrobenzyl)thiomorpholine
CID 762900
4-Methyl-1-(2-nitro-benzyl)-piperidine
CID 15153360
1-Ethyl-4-[(4-nitrophenyl)carbonothioyl]piperazine
CID 2192456
2-Ethyl-1-[3-(2-nitrophenyl)-2-propen-1-yl]piperidine
CID 5721688
3,5-Dimethyl-1-[3-(2-nitrophenyl)-2-propen-1-yl]piperidine
CID 5721718
1-[2-(2-Nitro-phenyl)-ethyl]-4-(3-phenyl-propyl)-piperazine
CID 10473287
N,N-diethyl-4-(4-nitrophenyl)-1,3-dithiol-2-amine
CID 46877453
N-benzyl-N-methyl-3-(2-nitrophenyl)-2-propen-1-amine
CID 782786
Thiocyanic acid, (2-nitrophenyl)methyl ester
CID 2824857
N-cyclohexyl-N-methyl-o-nitrobenzylamine
CID 3015582
Cambridge id 5424619
CID 782817
1-[3-(2-Nitrophenyl)-2-propen-1-yl]piperidine
CID 783484

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2-nitrophenyl)prop-2-enyl]thiomorpholine?
The IUPAC name of 4-[(E)-3-(2-nitrophenyl)prop-2-enyl]thiomorpholine (CID 783356) is 4-[(E)-3-(2-nitrophenyl)prop-2-enyl]thiomorpholine.
What is the SMILES notation for 4-[(E)-3-(2-nitrophenyl)prop-2-enyl]thiomorpholine?
The canonical SMILES for 4-[(E)-3-(2-nitrophenyl)prop-2-enyl]thiomorpholine is O=[N+]([O-])c1ccccc1/C=C/CN1CCSCC1.
What is the InChIKey of 4-[(E)-3-(2-nitrophenyl)prop-2-enyl]thiomorpholine?
The InChIKey is ZENCZLBDXHWVRN-HWKANZROSA-N. The full InChI is InChI=1S/C13H16N2O2S/c16-15(17)13-6-2-1-4-12(13)5-3-7-14-8-10-18-11-9-14/h1-6H,7-11H2/b5-3+.
What are the key properties of 4-[(E)-3-(2-nitrophenyl)prop-2-enyl]thiomorpholine?
4-[(E)-3-(2-nitrophenyl)prop-2-enyl]thiomorpholine has a molecular weight of 264.35 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2-nitrophenyl)prop-2-enyl]thiomorpholine is sourced from PubChem (CID 783356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).