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

C13H10FNO2S — CID 62688959

IUPAC1-fluoro-3-(3-methylphenyl)sulfanyl-2-nitrobenzene
SMILESCc1cccc(Sc2cccc(F)c2[N+](=O)[O-])c1
InChIInChI=1S/C13H10FNO2S/c1-9-4-2-5-10(8-9)18-12-7-3-6-11(14)13(12)15(16)17/h2-8H,1H3
InChIKeyRAXIRNVCNBSHHR-UHFFFAOYSA-N
MW263.29 g/mol
LogP4.19
Rot. Bonds3

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

1-fluoro-3-(3-methylphenyl)sulfanyl-2-nitrobenzene (PubChem CID 62688959) has the molecular formula C13H10FNO2S and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-fluoro-3-(3-methylphenyl)sulfanyl-2-nitrobenzene.

Molecular Properties

Compound Name1-fluoro-3-(3-methylphenyl)sulfanyl-2-nitrobenzene
PubChem CID62688959
Molecular FormulaC13H10FNO2S
Molecular Weight263.29 g/mol
Exact Mass263.04
IUPAC Name1-fluoro-3-(3-methylphenyl)sulfanyl-2-nitrobenzene
SMILESCc1cccc(Sc2cccc(F)c2[N+](=O)[O-])c1
InChIInChI=1S/C13H10FNO2S/c1-9-4-2-5-10(8-9)18-12-7-3-6-11(14)13(12)15(16)17/h2-8H,1H3
InChIKeyRAXIRNVCNBSHHR-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-(4-methylphenyl)sulfanyl-2-nitrobenzene
CID 62689821
1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 63402216
1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 62689653
1,2-bis[(3-methylphenyl)sulfanyl]benzene
CID 58715664
(1S)-1-[2-fluoro-6-(3-methylphenyl)sulfanylphenyl]ethanamine
CID 78938825
3-(3-methyl-2-nitrophenyl)sulfanylphenol
CID 114041920
1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene
CID 62690853
[2-fluoro-6-(3-methylphenyl)sulfanylphenyl]methanamine
CID 79515180
2-(3-fluoro-2-nitrophenyl)sulfanylpyrimidine-4,6-diamine
CID 62688960
2-(3-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole
CID 55100944
2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid
CID 170788133
N-methyl-2-nitro-3-phenylsulfanylaniline
CID 80887578

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(3-methylphenyl)sulfanyl-2-nitrobenzene?
The IUPAC name of 1-fluoro-3-(3-methylphenyl)sulfanyl-2-nitrobenzene (CID 62688959) is 1-fluoro-3-(3-methylphenyl)sulfanyl-2-nitrobenzene.
What is the SMILES notation for 1-fluoro-3-(3-methylphenyl)sulfanyl-2-nitrobenzene?
The canonical SMILES for 1-fluoro-3-(3-methylphenyl)sulfanyl-2-nitrobenzene is Cc1cccc(Sc2cccc(F)c2[N+](=O)[O-])c1.
What is the InChIKey of 1-fluoro-3-(3-methylphenyl)sulfanyl-2-nitrobenzene?
The InChIKey is RAXIRNVCNBSHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO2S/c1-9-4-2-5-10(8-9)18-12-7-3-6-11(14)13(12)15(16)17/h2-8H,1H3.
What are the key properties of 1-fluoro-3-(3-methylphenyl)sulfanyl-2-nitrobenzene?
1-fluoro-3-(3-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-(3-methylphenyl)sulfanyl-2-nitrobenzene is sourced from PubChem (CID 62688959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).