5-(4-fluorophenyl)sulfanyl-2-nitroaniline

C12H9FN2O2S — CID 22180725

IUPAC5-(4-fluorophenyl)sulfanyl-2-nitroaniline
SMILESNc1cc(Sc2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H9FN2O2S/c13-8-1-3-9(4-2-8)18-10-5-6-12(15(16)17)11(14)7-10/h1-7H,14H2
InChIKeyRUOSDIBQMGSWHV-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.47
Rot. Bonds3

About 5-(4-fluorophenyl)sulfanyl-2-nitroaniline

5-(4-fluorophenyl)sulfanyl-2-nitroaniline (PubChem CID 22180725) has the molecular formula C12H9FN2O2S and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfanyl-2-nitroaniline.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfanyl-2-nitroaniline
PubChem CID22180725
Molecular FormulaC12H9FN2O2S
Molecular Weight264.28 g/mol
Exact Mass264.04
IUPAC Name5-(4-fluorophenyl)sulfanyl-2-nitroaniline
SMILESNc1cc(Sc2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H9FN2O2S/c13-8-1-3-9(4-2-8)18-10-5-6-12(15(16)17)11(14)7-10/h1-7H,14H2
InChIKeyRUOSDIBQMGSWHV-UHFFFAOYSA-N
XLogP3.47
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

5-(2,5-difluorophenyl)sulfanyl-2-nitroaniline
CID 106752195
5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline
CID 106752181
5-(3-chlorophenyl)sulfanyl-2-nitroaniline
CID 106752211
5-(2,5-dichlorophenyl)sulfanyl-2-nitroaniline
CID 106752170
5-(1-methyltetrazol-5-yl)sulfanyl-2-nitroaniline
CID 106752169
5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline
CID 13458466
3-amino-N-(4-fluorophenyl)-4-nitrobenzamide
CID 62681564
5-(3-methoxypropylsulfanyl)-2-nitroaniline
CID 106752228
5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline
CID 106752180
4-(4-fluoro-2-nitrophenyl)sulfanylphenol
CID 54910892
2-amino-4-(4-fluorophenyl)sulfanyl-N-methylbenzenesulfonamide
CID 80645469
4-chloro-2-nitro-5-phenylsulfanylaniline
CID 13166638

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)sulfanyl-2-nitroaniline?
The IUPAC name of 5-(4-fluorophenyl)sulfanyl-2-nitroaniline (CID 22180725) is 5-(4-fluorophenyl)sulfanyl-2-nitroaniline.
What is the SMILES notation for 5-(4-fluorophenyl)sulfanyl-2-nitroaniline?
The canonical SMILES for 5-(4-fluorophenyl)sulfanyl-2-nitroaniline is Nc1cc(Sc2ccc(F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(4-fluorophenyl)sulfanyl-2-nitroaniline?
The InChIKey is RUOSDIBQMGSWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2S/c13-8-1-3-9(4-2-8)18-10-5-6-12(15(16)17)11(14)7-10/h1-7H,14H2.
What are the key properties of 5-(4-fluorophenyl)sulfanyl-2-nitroaniline?
5-(4-fluorophenyl)sulfanyl-2-nitroaniline has a molecular weight of 264.28 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfanyl-2-nitroaniline is sourced from PubChem (CID 22180725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).