1-[4-(2-ethylthiomorpholin-4-yl)-3-nitrophenyl]ethanone

C14H18N2O3S — CID 115658692

IUPAC1-[4-(2-ethylthiomorpholin-4-yl)-3-nitrophenyl]ethanone
SMILESCCC1CN(c2ccc(C(C)=O)cc2[N+](=O)[O-])CCS1
InChIInChI=1S/C14H18N2O3S/c1-3-12-9-15(6-7-20-12)13-5-4-11(10(2)17)8-14(13)16(18)19/h4-5,8,12H,3,6-7,9H2,1-2H3
InChIKeyUMJZRTRIUULJCR-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.13
Rot. Bonds4

About 1-[4-(2-ethylthiomorpholin-4-yl)-3-nitrophenyl]ethanone

1-[4-(2-ethylthiomorpholin-4-yl)-3-nitrophenyl]ethanone (PubChem CID 115658692) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-[4-(2-ethylthiomorpholin-4-yl)-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-ethylthiomorpholin-4-yl)-3-nitrophenyl]ethanone
PubChem CID115658692
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name1-[4-(2-ethylthiomorpholin-4-yl)-3-nitrophenyl]ethanone
SMILESCCC1CN(c2ccc(C(C)=O)cc2[N+](=O)[O-])CCS1
InChIInChI=1S/C14H18N2O3S/c1-3-12-9-15(6-7-20-12)13-5-4-11(10(2)17)8-14(13)16(18)19/h4-5,8,12H,3,6-7,9H2,1-2H3
InChIKeyUMJZRTRIUULJCR-UHFFFAOYSA-N
XLogP3.13
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.13
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'}

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Related Compounds

1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone
CID 79839438
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
[(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
CID 95622998
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045
1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid
CID 122048403
6-(2-ethylthiomorpholin-4-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103470536
1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 36730016
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758
2-[4-(4-acetyl-2-nitrophenyl)piperazin-1-ium-1-yl]-N,N-dimethylacetamide
CID 9339893
[1-[1-(4-acetyl-2-nitrophenyl)piperidin-4-yl]-2-methylpropyl]carbamic acid
CID 174590845
1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 115871453

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethylthiomorpholin-4-yl)-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(2-ethylthiomorpholin-4-yl)-3-nitrophenyl]ethanone (CID 115658692) is 1-[4-(2-ethylthiomorpholin-4-yl)-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(2-ethylthiomorpholin-4-yl)-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(2-ethylthiomorpholin-4-yl)-3-nitrophenyl]ethanone is CCC1CN(c2ccc(C(C)=O)cc2[N+](=O)[O-])CCS1.
What is the InChIKey of 1-[4-(2-ethylthiomorpholin-4-yl)-3-nitrophenyl]ethanone?
The InChIKey is UMJZRTRIUULJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-3-12-9-15(6-7-20-12)13-5-4-11(10(2)17)8-14(13)16(18)19/h4-5,8,12H,3,6-7,9H2,1-2H3.
What are the key properties of 1-[4-(2-ethylthiomorpholin-4-yl)-3-nitrophenyl]ethanone?
1-[4-(2-ethylthiomorpholin-4-yl)-3-nitrophenyl]ethanone has a molecular weight of 294.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethylthiomorpholin-4-yl)-3-nitrophenyl]ethanone is sourced from PubChem (CID 115658692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).