1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone

C11H11NO4S — CID 104613957

IUPAC1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1cc(SC2COC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO4S/c1-7(13)10-4-8(17-9-5-16-6-9)2-3-11(10)12(14)15/h2-4,9H,5-6H2,1H3
InChIKeyIMMHLYBCFBMKPX-UHFFFAOYSA-N
MW253.28 g/mol
LogP2.29
Rot. Bonds4

About 1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone

1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone (PubChem CID 104613957) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone
PubChem CID104613957
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1cc(SC2COC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO4S/c1-7(13)10-4-8(17-9-5-16-6-9)2-3-11(10)12(14)15/h2-4,9H,5-6H2,1H3
InChIKeyIMMHLYBCFBMKPX-UHFFFAOYSA-N
XLogP2.29
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 52.29
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-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone
CID 104613942
1-[5-(2-methyloxolan-3-yl)sulfanyl-2-nitrophenyl]ethanone
CID 107750412
1-[2-nitro-5-(oxetan-3-yloxy)phenyl]ethanone
CID 102606558
5-cyclohexylsulfanyl-2-nitrobenzoic acid
CID 55025041
5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid
CID 62720797
1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone
CID 104613933
1-[5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 104613962
1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
CID 104613924
1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 106923047
1-[5-(2,5-difluorophenyl)sulfanyl-2-nitrophenyl]ethanone
CID 104613917
1-[5-(2-methoxyphenyl)sulfanyl-2-nitrophenyl]ethanone
CID 104613928
1-[5-(3,3-dimethylmorpholin-4-yl)-2-nitrophenyl]ethanone
CID 104613551

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone (CID 104613957) is 1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone is CC(=O)c1cc(SC2COC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone?
The InChIKey is IMMHLYBCFBMKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-7(13)10-4-8(17-9-5-16-6-9)2-3-11(10)12(14)15/h2-4,9H,5-6H2,1H3.
What are the key properties of 1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone?
1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone has a molecular weight of 253.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 104613957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).