1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene

C14H12FNO2S — CID 63402216

IUPAC1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene
SMILESCc1ccc(Sc2cccc(F)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C14H12FNO2S/c1-9-6-7-11(8-10(9)2)19-13-5-3-4-12(15)14(13)16(17)18/h3-8H,1-2H3
InChIKeyUUFSUJHAFDTJQZ-UHFFFAOYSA-N
MW277.32 g/mol
LogP4.50
Rot. Bonds3

About 1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene

1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene (PubChem CID 63402216) has the molecular formula C14H12FNO2S and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene
PubChem CID63402216
Molecular FormulaC14H12FNO2S
Molecular Weight277.32 g/mol
Exact Mass277.06
IUPAC Name1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene
SMILESCc1ccc(Sc2cccc(F)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C14H12FNO2S/c1-9-6-7-11(8-10(9)2)19-13-5-3-4-12(15)14(13)16(17)18/h3-8H,1-2H3
InChIKeyUUFSUJHAFDTJQZ-UHFFFAOYSA-N
XLogP4.50
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 54.50
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-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene
CID 62689821
1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 62689653
1-[2-(3,4-dimethylphenyl)sulfanyl-6-fluorophenyl]ethanone
CID 29051789
3-(3-methyl-2-nitrophenyl)sulfanylphenol
CID 114041920
1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene
CID 62690853
5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid
CID 104835522
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
5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline
CID 106752181
3-(2-fluorophenyl)sulfanyl-2-nitroaniline
CID 80884267
3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline
CID 80887452

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene (CID 63402216) is 1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene is Cc1ccc(Sc2cccc(F)c2[N+](=O)[O-])cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene?
The InChIKey is UUFSUJHAFDTJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2S/c1-9-6-7-11(8-10(9)2)19-13-5-3-4-12(15)14(13)16(17)18/h3-8H,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene?
1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene has a molecular weight of 277.32 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene is sourced from PubChem (CID 63402216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).