2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene

C13H10FNO2S — CID 132550029

IUPAC2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2F)cc1
InChIInChI=1S/C13H10FNO2S/c1-9-2-5-11(6-3-9)18-13-7-4-10(15(16)17)8-12(13)14/h2-8H,1H3
InChIKeyOYHUIEUDBWNOCP-UHFFFAOYSA-N
MW263.29 g/mol
LogP4.19
Rot. Bonds3

About 2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene

2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene (PubChem CID 132550029) has the molecular formula C13H10FNO2S and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
PubChem CID132550029
Molecular FormulaC13H10FNO2S
Molecular Weight263.29 g/mol
Exact Mass263.04
IUPAC Name2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2F)cc1
InChIInChI=1S/C13H10FNO2S/c1-9-2-5-11(6-3-9)18-13-7-4-10(15(16)17)8-12(13)14/h2-8H,1H3
InChIKeyOYHUIEUDBWNOCP-UHFFFAOYSA-N
XLogP4.19
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 ≤ 54.19
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'}

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Related Compounds

2,6-difluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
CID 69009753
N-(4-methylphenyl)-1-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methanimine
CID 126125677
1-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene
CID 62689821
1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
CID 91876614
2-fluoro-4-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylamino]-6-nitrophenol
CID 87653898
3-fluoro-N'-hydroxy-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 43658551
2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene
CID 122703283
3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid
CID 63515078
2-(4-methylphenyl)sulfanyl-5-nitropyridine
CID 2800116
3-fluoro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 43658616
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907
1-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-2-phenylhydrazine
CID 169385478

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene?
The IUPAC name of 2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene (CID 132550029) is 2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene.
What is the SMILES notation for 2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene?
The canonical SMILES for 2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene is Cc1ccc(Sc2ccc([N+](=O)[O-])cc2F)cc1.
What is the InChIKey of 2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene?
The InChIKey is OYHUIEUDBWNOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO2S/c1-9-2-5-11(6-3-9)18-13-7-4-10(15(16)17)8-12(13)14/h2-8H,1H3.
What are the key properties of 2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene?
2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene has a molecular weight of 263.29 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene is sourced from PubChem (CID 132550029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).