1-fluoro-4-methylsulfanyl-2-nitrobenzene

C7H6FNO2S — CID 18509240

IUPAC1-fluoro-4-methylsulfanyl-2-nitrobenzene
SMILESCSc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C7H6FNO2S/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
InChIKeyVWZDPFRWBXAQBW-UHFFFAOYSA-N
MW187.19 g/mol
LogP2.46
Rot. Bonds2

About 1-fluoro-4-methylsulfanyl-2-nitrobenzene

1-fluoro-4-methylsulfanyl-2-nitrobenzene (PubChem CID 18509240) has the molecular formula C7H6FNO2S and a molecular weight of 187.19 g/mol. Its IUPAC name is 1-fluoro-4-methylsulfanyl-2-nitrobenzene.

Molecular Properties

Compound Name1-fluoro-4-methylsulfanyl-2-nitrobenzene
PubChem CID18509240
Molecular FormulaC7H6FNO2S
Molecular Weight187.19 g/mol
Exact Mass187.01
IUPAC Name1-fluoro-4-methylsulfanyl-2-nitrobenzene
SMILESCSc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C7H6FNO2S/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
InChIKeyVWZDPFRWBXAQBW-UHFFFAOYSA-N
XLogP2.46
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-fluoro-4-methylsulfanyl-2-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-methylsulfanyl-2-nitrophenyl)ethanamine
CID 121437285
2-chloro-5-methylsulfanyl-1,3-dinitrobenzene
CID 21442507
1-fluoro-4-iodo-2-nitrobenzene
CID 14590582
4-fluoro-N-methyl-3-nitroaniline
CID 63089505
1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one
CID 170836497
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
5-methylsulfanyl-2-nitrobenzamide
CID 43091237
2-(4-methylsulfanyl-2-nitrophenyl)thiophene
CID 168863117
1-(4-fluoro-3-nitrophenyl)-N-methylmethanimine
CID 13349118
1-(4-fluoro-3-nitrophenyl)ethanamine
CID 55283100
4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline
CID 43719223
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-methylsulfanyl-2-nitrobenzene?
The IUPAC name of 1-fluoro-4-methylsulfanyl-2-nitrobenzene (CID 18509240) is 1-fluoro-4-methylsulfanyl-2-nitrobenzene.
What is the SMILES notation for 1-fluoro-4-methylsulfanyl-2-nitrobenzene?
The canonical SMILES for 1-fluoro-4-methylsulfanyl-2-nitrobenzene is CSc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-fluoro-4-methylsulfanyl-2-nitrobenzene?
The InChIKey is VWZDPFRWBXAQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO2S/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3.
What are the key properties of 1-fluoro-4-methylsulfanyl-2-nitrobenzene?
1-fluoro-4-methylsulfanyl-2-nitrobenzene has a molecular weight of 187.19 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-methylsulfanyl-2-nitrobenzene is sourced from PubChem (CID 18509240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).