1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone

C12H14N2O3S — CID 113423350

IUPAC1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone
SMILESCC(=O)c1ccc(N2CCSCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O3S/c1-9(15)11-3-2-10(8-12(11)14(16)17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3
InChIKeyOOJIQQQYWGDYDU-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.35
Rot. Bonds3

About 1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone

1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone (PubChem CID 113423350) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone.

Molecular Properties

Compound Name1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone
PubChem CID113423350
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone
SMILESCC(=O)c1ccc(N2CCSCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O3S/c1-9(15)11-3-2-10(8-12(11)14(16)17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3
InChIKeyOOJIQQQYWGDYDU-UHFFFAOYSA-N
XLogP2.35
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.35
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-(4-morpholin-4-yl-2-nitrophenyl)ethanone
CID 104529500
2-nitro-5-thiomorpholin-4-ylbenzamide
CID 150818863
4-(3-methyl-4-nitrophenyl)thiomorpholine
CID 11514222
4-(3-bromo-4-nitrophenyl)thiomorpholine
CID 176909155
2-nitro-4-(4-propan-2-ylpiperidin-1-yl)benzoic acid
CID 103496581
4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride
CID 86643841
4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride
CID 142790924
4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride
CID 129186311
1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613685
1-[4-(2,4-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104529646
1-[4-(2,3-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104529643
1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone
CID 104613562

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone?
The IUPAC name of 1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone (CID 113423350) is 1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone.
What is the SMILES notation for 1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone?
The canonical SMILES for 1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone is CC(=O)c1ccc(N2CCSCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone?
The InChIKey is OOJIQQQYWGDYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-9(15)11-3-2-10(8-12(11)14(16)17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone?
1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone has a molecular weight of 266.32 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone is sourced from PubChem (CID 113423350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).