[2-(2-nitrophenyl)-2-oxoethyl] ethanimidothioate

C10H10N2O3S — CID 135078857

IUPAC[2-(2-nitrophenyl)-2-oxoethyl] ethanimidothioate
SMILES[H]/N=C(\C)SCC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O3S/c1-7(11)16-6-10(13)8-4-2-3-5-9(8)12(14)15/h2-5,11H,6H2,1H3/b11-7+
InChIKeyTYXFIVMAEHZSDR-YRNVUSSQSA-N
MW238.27 g/mol
LogP2.51
Rot. Bonds4

About [2-(2-nitrophenyl)-2-oxoethyl] ethanimidothioate

[2-(2-nitrophenyl)-2-oxoethyl] ethanimidothioate (PubChem CID 135078857) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is [2-(2-nitrophenyl)-2-oxoethyl] ethanimidothioate.

Molecular Properties

Compound Name[2-(2-nitrophenyl)-2-oxoethyl] ethanimidothioate
PubChem CID135078857
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name[2-(2-nitrophenyl)-2-oxoethyl] ethanimidothioate
SMILES[H]/N=C(\C)SCC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O3S/c1-7(11)16-6-10(13)8-4-2-3-5-9(8)12(14)15/h2-5,11H,6H2,1H3/b11-7+
InChIKeyTYXFIVMAEHZSDR-YRNVUSSQSA-N
XLogP2.51
TPSA84.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-nitrophenyl)pentane-1,4-dione
CID 43608280
2-(methylamino)-1-(2-nitrophenyl)ethanone
CID 23083587
1,2-bis(2-nitrophenyl)ethanone
CID 2750227
2-methylsulfonyl-1-(2-nitrophenyl)ethanone
CID 14358411
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
2-nitrobenzenecarboximidamide;hydrochloride
CID 21271815
[2-(2-nitrophenyl)-2-oxoethyl] nitrate
CID 71676932
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165
4-ethylsulfanyl-1-(2-nitrophenyl)butan-1-one
CID 66840017
benzene;2-nitrobenzoic acid
CID 19891435
4-(dimethylamino)-1-(2-nitrophenyl)butan-1-one
CID 119085797

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitrophenyl)-2-oxoethyl] ethanimidothioate?
The IUPAC name of [2-(2-nitrophenyl)-2-oxoethyl] ethanimidothioate (CID 135078857) is [2-(2-nitrophenyl)-2-oxoethyl] ethanimidothioate.
What is the SMILES notation for [2-(2-nitrophenyl)-2-oxoethyl] ethanimidothioate?
The canonical SMILES for [2-(2-nitrophenyl)-2-oxoethyl] ethanimidothioate is [H]/N=C(\C)SCC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitrophenyl)-2-oxoethyl] ethanimidothioate?
The InChIKey is TYXFIVMAEHZSDR-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-7(11)16-6-10(13)8-4-2-3-5-9(8)12(14)15/h2-5,11H,6H2,1H3/b11-7+.
What are the key properties of [2-(2-nitrophenyl)-2-oxoethyl] ethanimidothioate?
[2-(2-nitrophenyl)-2-oxoethyl] ethanimidothioate has a molecular weight of 238.27 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitrophenyl)-2-oxoethyl] ethanimidothioate is sourced from PubChem (CID 135078857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).