1-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene

C13H10FNO2S — CID 62689821

IUPAC1-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene
SMILESCc1ccc(Sc2cccc(F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10FNO2S/c1-9-5-7-10(8-6-9)18-12-4-2-3-11(14)13(12)15(16)17/h2-8H,1H3
InChIKeyUXTMQYJPHSUSAY-UHFFFAOYSA-N
MW263.29 g/mol
LogP4.19
Rot. Bonds3

About 1-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene

1-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene (PubChem CID 62689821) has the molecular formula C13H10FNO2S and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene.

Molecular Properties

Compound Name1-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene
PubChem CID62689821
Molecular FormulaC13H10FNO2S
Molecular Weight263.29 g/mol
Exact Mass263.04
IUPAC Name1-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene
SMILESCc1ccc(Sc2cccc(F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10FNO2S/c1-9-5-7-10(8-6-9)18-12-4-2-3-11(14)13(12)15(16)17/h2-8H,1H3
InChIKeyUXTMQYJPHSUSAY-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

1-fluoro-3-(3-methylphenyl)sulfanyl-2-nitrobenzene
CID 62688959
1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 63402216
1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 62689653
2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
CID 132550029
1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene
CID 62690853
2-(3-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole
CID 55100944
3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline
CID 80887452
1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene
CID 91875630
N-methyl-2-nitro-3-phenylsulfanylaniline
CID 80887578
1-[2-fluoro-6-(4-methylphenyl)sulfanylphenyl]ethanol
CID 63812916
2-(3-fluoro-2-nitrophenyl)sulfanylpyrimidine-4,6-diamine
CID 62688960
3-(2-fluorophenyl)sulfanyl-2-nitroaniline
CID 80884267

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene?
The IUPAC name of 1-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene (CID 62689821) is 1-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene.
What is the SMILES notation for 1-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene?
The canonical SMILES for 1-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene is Cc1ccc(Sc2cccc(F)c2[N+](=O)[O-])cc1.
What is the InChIKey of 1-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene?
The InChIKey is UXTMQYJPHSUSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO2S/c1-9-5-7-10(8-6-9)18-12-4-2-3-11(14)13(12)15(16)17/h2-8H,1H3.
What are the key properties of 1-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene?
1-fluoro-3-(4-methylphenyl)sulfanyl-2-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 1-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene is sourced from PubChem (CID 62689821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).