1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene

C13H9ClFNO2S — CID 43169241

IUPAC1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c(CSc2ccc(F)cc2)c1
InChIInChI=1S/C13H9ClFNO2S/c14-13-6-3-11(16(17)18)7-9(13)8-19-12-4-1-10(15)2-5-12/h1-7H,8H2
InChIKeyAMMHATJUCFDJKA-UHFFFAOYSA-N
MW297.74 g/mol
LogP4.68
Rot. Bonds4

About 1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene

1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene (PubChem CID 43169241) has the molecular formula C13H9ClFNO2S and a molecular weight of 297.74 g/mol. Its IUPAC name is 1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene
PubChem CID43169241
Molecular FormulaC13H9ClFNO2S
Molecular Weight297.74 g/mol
Exact Mass297.00
IUPAC Name1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c(CSc2ccc(F)cc2)c1
InChIInChI=1S/C13H9ClFNO2S/c14-13-6-3-11(16(17)18)7-9(13)8-19-12-4-1-10(15)2-5-12/h1-7H,8H2
InChIKeyAMMHATJUCFDJKA-UHFFFAOYSA-N
XLogP4.68
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 54.68
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-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43350570
1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene
CID 43350527
1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43169240
1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene
CID 107747493
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole
CID 106921272
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 5093656
8-[(4-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2647704
2-chloro-4-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline
CID 79150413
1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 2826272
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 62267130
1-chloro-2-[(2,5-difluorophenoxy)methyl]-4-nitrobenzene
CID 63269550
3-[(2-chloro-5-nitrophenyl)methylsulfanyl]oxetane
CID 79326375

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene?
The IUPAC name of 1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene (CID 43169241) is 1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene.
What is the SMILES notation for 1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene?
The canonical SMILES for 1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene is O=[N+]([O-])c1ccc(Cl)c(CSc2ccc(F)cc2)c1.
What is the InChIKey of 1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene?
The InChIKey is AMMHATJUCFDJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO2S/c14-13-6-3-11(16(17)18)7-9(13)8-19-12-4-1-10(15)2-5-12/h1-7H,8H2.
What are the key properties of 1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene?
1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene has a molecular weight of 297.74 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene is sourced from PubChem (CID 43169241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).