diethyl-(4-fluoro-3-nitrophenyl)imino-oxo-λ6-sulfane

C10H13FN2O3S — CID 125455811

IUPACdiethyl-(4-fluoro-3-nitrophenyl)imino-oxo-λ6-sulfane
SMILESCCS(=O)(CC)=Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13FN2O3S/c1-3-17(16,4-2)12-8-5-6-9(11)10(7-8)13(14)15/h5-7H,3-4H2,1-2H3
InChIKeyKRGJNBPVSVHWID-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.87
Rot. Bonds4

About diethyl-(4-fluoro-3-nitrophenyl)imino-oxo-λ6-sulfane

diethyl-(4-fluoro-3-nitrophenyl)imino-oxo-λ6-sulfane (PubChem CID 125455811) has the molecular formula C10H13FN2O3S and a molecular weight of 260.29 g/mol. Its IUPAC name is diethyl-(4-fluoro-3-nitrophenyl)imino-oxo-λ6-sulfane.

Molecular Properties

Compound Namediethyl-(4-fluoro-3-nitrophenyl)imino-oxo-λ6-sulfane
PubChem CID125455811
Molecular FormulaC10H13FN2O3S
Molecular Weight260.29 g/mol
Exact Mass260.06
IUPAC Namediethyl-(4-fluoro-3-nitrophenyl)imino-oxo-λ6-sulfane
SMILESCCS(=O)(CC)=Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13FN2O3S/c1-3-17(16,4-2)12-8-5-6-9(11)10(7-8)13(14)15/h5-7H,3-4H2,1-2H3
InChIKeyKRGJNBPVSVHWID-UHFFFAOYSA-N
XLogP2.87
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.87
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

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CID 10607486
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(4-fluoro-3-nitrophenyl) methanesulfonate
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(Z)-1-N-(4-fluoro-3-nitrophenyl)but-1-ene-1,2-diamine
CID 143675954
1-fluoro-4-methylsulfanyl-2-nitrobenzene
CID 18509240
(2,4-dinitrophenyl)-(4-fluoro-3-nitrophenyl)diazene
CID 102292228
1-(4-fluoro-3-nitrophenyl)propan-1-amine
CID 55272353
1-fluoro-4-iodo-2-nitrobenzene
CID 14590582
4-fluoro-N-(2-methylbutyl)-3-nitroaniline
CID 43719224
N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
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1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
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Frequently Asked Questions

What is the IUPAC name of diethyl-(4-fluoro-3-nitrophenyl)imino-oxo-λ6-sulfane?
The IUPAC name of diethyl-(4-fluoro-3-nitrophenyl)imino-oxo-λ6-sulfane (CID 125455811) is diethyl-(4-fluoro-3-nitrophenyl)imino-oxo-λ6-sulfane.
What is the SMILES notation for diethyl-(4-fluoro-3-nitrophenyl)imino-oxo-λ6-sulfane?
The canonical SMILES for diethyl-(4-fluoro-3-nitrophenyl)imino-oxo-λ6-sulfane is CCS(=O)(CC)=Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of diethyl-(4-fluoro-3-nitrophenyl)imino-oxo-λ6-sulfane?
The InChIKey is KRGJNBPVSVHWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O3S/c1-3-17(16,4-2)12-8-5-6-9(11)10(7-8)13(14)15/h5-7H,3-4H2,1-2H3.
What are the key properties of diethyl-(4-fluoro-3-nitrophenyl)imino-oxo-λ6-sulfane?
diethyl-(4-fluoro-3-nitrophenyl)imino-oxo-λ6-sulfane has a molecular weight of 260.29 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(4-fluoro-3-nitrophenyl)imino-oxo-λ6-sulfane is sourced from PubChem (CID 125455811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).