ethyl-methyl-(4-nitrophenyl)imino-oxo-λ6-sulfane

C9H12N2O3S — CID 124582986

IUPACethyl-methyl-(4-nitrophenyl)imino-oxo-λ6-sulfane
SMILESCC[S@](C)(=O)=Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H12N2O3S/c1-3-15(2,14)10-8-4-6-9(7-5-8)11(12)13/h4-7H,3H2,1-2H3/t15-/m0/s1
InChIKeyOMMASPAGKBFUFE-HNNXBMFYSA-N
MW228.27 g/mol
LogP2.34
Rot. Bonds3

About ethyl-methyl-(4-nitrophenyl)imino-oxo-λ6-sulfane

ethyl-methyl-(4-nitrophenyl)imino-oxo-λ6-sulfane (PubChem CID 124582986) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is ethyl-methyl-(4-nitrophenyl)imino-oxo-λ6-sulfane.

Molecular Properties

Compound Nameethyl-methyl-(4-nitrophenyl)imino-oxo-λ6-sulfane
PubChem CID124582986
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Nameethyl-methyl-(4-nitrophenyl)imino-oxo-λ6-sulfane
SMILESCC[S@](C)(=O)=Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H12N2O3S/c1-3-15(2,14)10-8-4-6-9(7-5-8)11(12)13/h4-7H,3H2,1-2H3/t15-/m0/s1
InChIKeyOMMASPAGKBFUFE-HNNXBMFYSA-N
XLogP2.34
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 52.34
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

ethyl-methyl-[(5-nitro-2-pyridinyl)imino]-oxo-λ6-sulfane
CID 125450837
methyl-(4-nitrophenyl)diazene
CID 20760343
1-nitro-4-nitrosobenzene
CID 643547
(NE)-N-[2-methylsulfonyl-1-(4-nitrophenyl)ethylidene]hydroxylamine
CID 102550829
N-[2-ethylsulfonyl-1-(4-nitrophenyl)ethylidene]hydroxylamine
CID 131849820
1-(2-ethylsulfonylethyl)-4-nitrobenzene
CID 147385511
N-(4-nitrophenyl)ethanesulfonamide
CID 521811
butyl-methylidene-(4-nitrophenyl)-oxo-λ6-sulfane;ethane
CID 143417707
N,N-dimethyl-N'-(4-nitrophenyl)propanimidamide
CID 525834
difluoro-methyl-(4-nitrophenyl)-λ4-sulfane
CID 174821452
azane;1-ethyl-4-nitrobenzene
CID 19043225
1-[(1R,4R)-1,4-bis(methylsulfonyl)-4-(4-nitrophenyl)butyl]-4-nitrobenzene
CID 125465470

Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-(4-nitrophenyl)imino-oxo-λ6-sulfane?
The IUPAC name of ethyl-methyl-(4-nitrophenyl)imino-oxo-λ6-sulfane (CID 124582986) is ethyl-methyl-(4-nitrophenyl)imino-oxo-λ6-sulfane.
What is the SMILES notation for ethyl-methyl-(4-nitrophenyl)imino-oxo-λ6-sulfane?
The canonical SMILES for ethyl-methyl-(4-nitrophenyl)imino-oxo-λ6-sulfane is CC[S@](C)(=O)=Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl-methyl-(4-nitrophenyl)imino-oxo-λ6-sulfane?
The InChIKey is OMMASPAGKBFUFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-3-15(2,14)10-8-4-6-9(7-5-8)11(12)13/h4-7H,3H2,1-2H3/t15-/m0/s1.
What are the key properties of ethyl-methyl-(4-nitrophenyl)imino-oxo-λ6-sulfane?
ethyl-methyl-(4-nitrophenyl)imino-oxo-λ6-sulfane has a molecular weight of 228.27 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-(4-nitrophenyl)imino-oxo-λ6-sulfane is sourced from PubChem (CID 124582986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).