1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone

C9H7F2NO3S — CID 79773473

IUPAC1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone
SMILESCSCC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C9H7F2NO3S/c1-16-4-7(13)8-5(10)2-3-6(9(8)11)12(14)15/h2-3H,4H2,1H3
InChIKeySPFMMEVKQPTJDQ-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.42
Rot. Bonds4

About 1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone

1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone (PubChem CID 79773473) has the molecular formula C9H7F2NO3S and a molecular weight of 247.22 g/mol. Its IUPAC name is 1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone
PubChem CID79773473
Molecular FormulaC9H7F2NO3S
Molecular Weight247.22 g/mol
Exact Mass247.01
IUPAC Name1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone
SMILESCSCC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C9H7F2NO3S/c1-16-4-7(13)8-5(10)2-3-6(9(8)11)12(14)15/h2-3H,4H2,1H3
InChIKeySPFMMEVKQPTJDQ-UHFFFAOYSA-N
XLogP2.42
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.42
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

3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid
CID 170887010
1-(2,6-difluoro-3-nitrophenyl)-2-(4-fluorophenyl)ethanone
CID 79757959
2,6-difluoro-3-nitrobenzamide
CID 2780101
2,6-difluoro-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 103916598
2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide
CID 103740692
2-(4-bromophenyl)-1-(2,6-difluoro-3-nitrophenyl)ethanone
CID 79757958
2,6-difluoro-N'-methyl-3-nitrobenzenecarboximidamide
CID 79768181
N-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide
CID 113252601
2,6-difluoro-N-methyl-3-nitro-N-propylbenzamide
CID 113252560
2,6-difluoro-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzamide
CID 79773192
2,6-difluoro-N-[(1-methylsulfanylcyclobutyl)methyl]-3-nitrobenzamide
CID 107299298
1-(2,6-difluoro-3-nitrophenyl)ethanimine
CID 118580071

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone?
The IUPAC name of 1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone (CID 79773473) is 1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone.
What is the SMILES notation for 1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone?
The canonical SMILES for 1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone is CSCC(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone?
The InChIKey is SPFMMEVKQPTJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO3S/c1-16-4-7(13)8-5(10)2-3-6(9(8)11)12(14)15/h2-3H,4H2,1H3.
What are the key properties of 1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone?
1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone has a molecular weight of 247.22 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone is sourced from PubChem (CID 79773473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).