1-fluoro-2-(2-methylsulfanylphenyl)-4-nitrobenzene

C13H10FNO2S — CID 22285277

IUPAC1-fluoro-2-(2-methylsulfanylphenyl)-4-nitrobenzene
SMILESCSc1ccccc1-c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H10FNO2S/c1-18-13-5-3-2-4-10(13)11-8-9(15(16)17)6-7-12(11)14/h2-8H,1H3
InChIKeyWPIUPNQGNRBDPK-UHFFFAOYSA-N
MW263.29 g/mol
LogP4.12
Rot. Bonds3

About 1-fluoro-2-(2-methylsulfanylphenyl)-4-nitrobenzene

1-fluoro-2-(2-methylsulfanylphenyl)-4-nitrobenzene (PubChem CID 22285277) has the molecular formula C13H10FNO2S and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-fluoro-2-(2-methylsulfanylphenyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-fluoro-2-(2-methylsulfanylphenyl)-4-nitrobenzene
PubChem CID22285277
Molecular FormulaC13H10FNO2S
Molecular Weight263.29 g/mol
Exact Mass263.04
IUPAC Name1-fluoro-2-(2-methylsulfanylphenyl)-4-nitrobenzene
SMILESCSc1ccccc1-c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H10FNO2S/c1-18-13-5-3-2-4-10(13)11-8-9(15(16)17)6-7-12(11)14/h2-8H,1H3
InChIKeyWPIUPNQGNRBDPK-UHFFFAOYSA-N
XLogP4.12
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 54.12
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-2-(2-methylsulfanylphenyl)-4-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-(2-methylsulfanylphenyl)-5-nitrothiobenzaldehyde
CID 18669035
2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide
CID 61042259
2-(2-fluoro-5-nitrophenyl)pyrimidine
CID 22473571
2-tert-butyl-1-methylsulfanyl-4-nitrobenzene
CID 171976395
1-(2-methylsulfanyl-5-nitrophenyl)ethanone
CID 607341
1-(2-fluorophenyl)-4-nitro-2-(trifluoromethyl)benzene
CID 46314596
2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene
CID 107088524
5-chloro-4-(2-fluoro-5-nitrophenyl)-1-methylpyrazole
CID 175582721
2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene
CID 154507132
4-nitro-2-phenyl-1-propan-2-ylbenzene
CID 71283713
2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile
CID 83412636
2-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrobenzamide
CID 7295014

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(2-methylsulfanylphenyl)-4-nitrobenzene?
The IUPAC name of 1-fluoro-2-(2-methylsulfanylphenyl)-4-nitrobenzene (CID 22285277) is 1-fluoro-2-(2-methylsulfanylphenyl)-4-nitrobenzene.
What is the SMILES notation for 1-fluoro-2-(2-methylsulfanylphenyl)-4-nitrobenzene?
The canonical SMILES for 1-fluoro-2-(2-methylsulfanylphenyl)-4-nitrobenzene is CSc1ccccc1-c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 1-fluoro-2-(2-methylsulfanylphenyl)-4-nitrobenzene?
The InChIKey is WPIUPNQGNRBDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO2S/c1-18-13-5-3-2-4-10(13)11-8-9(15(16)17)6-7-12(11)14/h2-8H,1H3.
What are the key properties of 1-fluoro-2-(2-methylsulfanylphenyl)-4-nitrobenzene?
1-fluoro-2-(2-methylsulfanylphenyl)-4-nitrobenzene has a molecular weight of 263.29 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(2-methylsulfanylphenyl)-4-nitrobenzene is sourced from PubChem (CID 22285277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).