1-fluoro-5-methyl-4-[(2-methyl-3-nitrophenyl)disulfanyl]-2-nitrobenzene

C14H11FN2O4S2 — CID 175760476

IUPAC1-fluoro-5-methyl-4-[(2-methyl-3-nitrophenyl)disulfanyl]-2-nitrobenzene
SMILESCc1cc(F)c([N+](=O)[O-])cc1SSc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C14H11FN2O4S2/c1-8-6-10(15)12(17(20)21)7-14(8)23-22-13-5-3-4-11(9(13)2)16(18)19/h3-7H,1-2H3
InChIKeyWUKFKMMVKWWIRB-UHFFFAOYSA-N
MW354.38 g/mol
LogP5.06
Rot. Bonds5

About 1-fluoro-5-methyl-4-[(2-methyl-3-nitrophenyl)disulfanyl]-2-nitrobenzene

1-fluoro-5-methyl-4-[(2-methyl-3-nitrophenyl)disulfanyl]-2-nitrobenzene (PubChem CID 175760476) has the molecular formula C14H11FN2O4S2 and a molecular weight of 354.38 g/mol. Its IUPAC name is 1-fluoro-5-methyl-4-[(2-methyl-3-nitrophenyl)disulfanyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-fluoro-5-methyl-4-[(2-methyl-3-nitrophenyl)disulfanyl]-2-nitrobenzene
PubChem CID175760476
Molecular FormulaC14H11FN2O4S2
Molecular Weight354.38 g/mol
Exact Mass354.01
IUPAC Name1-fluoro-5-methyl-4-[(2-methyl-3-nitrophenyl)disulfanyl]-2-nitrobenzene
SMILESCc1cc(F)c([N+](=O)[O-])cc1SSc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C14H11FN2O4S2/c1-8-6-10(15)12(17(20)21)7-14(8)23-22-13-5-3-4-11(9(13)2)16(18)19/h3-7H,1-2H3
InChIKeyWUKFKMMVKWWIRB-UHFFFAOYSA-N
XLogP5.06
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.38
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethylsulfanyl-2-methyl-3-nitrobenzene
CID 12807067
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
1-fluoro-4-(4-fluoro-2-methyl-5-nitrophenoxy)-5-methyl-2-nitrobenzene
CID 142787352
2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane
CID 145260631
N-(2,4-difluorophenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60532982
3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline
CID 43509402
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
(4-fluoro-2-methyl-5-nitrophenyl)-phenylmethanone
CID 163843120
3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid
CID 105355119
1-chloro-2-methyl-3-nitrobenzene
CID 6740
N-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60532770
1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
CID 152640256

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-methyl-4-[(2-methyl-3-nitrophenyl)disulfanyl]-2-nitrobenzene?
The IUPAC name of 1-fluoro-5-methyl-4-[(2-methyl-3-nitrophenyl)disulfanyl]-2-nitrobenzene (CID 175760476) is 1-fluoro-5-methyl-4-[(2-methyl-3-nitrophenyl)disulfanyl]-2-nitrobenzene.
What is the SMILES notation for 1-fluoro-5-methyl-4-[(2-methyl-3-nitrophenyl)disulfanyl]-2-nitrobenzene?
The canonical SMILES for 1-fluoro-5-methyl-4-[(2-methyl-3-nitrophenyl)disulfanyl]-2-nitrobenzene is Cc1cc(F)c([N+](=O)[O-])cc1SSc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 1-fluoro-5-methyl-4-[(2-methyl-3-nitrophenyl)disulfanyl]-2-nitrobenzene?
The InChIKey is WUKFKMMVKWWIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O4S2/c1-8-6-10(15)12(17(20)21)7-14(8)23-22-13-5-3-4-11(9(13)2)16(18)19/h3-7H,1-2H3.
What are the key properties of 1-fluoro-5-methyl-4-[(2-methyl-3-nitrophenyl)disulfanyl]-2-nitrobenzene?
1-fluoro-5-methyl-4-[(2-methyl-3-nitrophenyl)disulfanyl]-2-nitrobenzene has a molecular weight of 354.38 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-methyl-4-[(2-methyl-3-nitrophenyl)disulfanyl]-2-nitrobenzene is sourced from PubChem (CID 175760476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).