4-chloro-2-nitro-5-phenylsulfanylaniline

C12H9ClN2O2S — CID 13166638

IUPAC4-chloro-2-nitro-5-phenylsulfanylaniline
SMILESNc1cc(Sc2ccccc2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN2O2S/c13-9-6-11(15(16)17)10(14)7-12(9)18-8-4-2-1-3-5-8/h1-7H,14H2
InChIKeyBUSNSLWJIHXUMF-UHFFFAOYSA-N
MW280.74 g/mol
LogP3.98
Rot. Bonds3

About 4-chloro-2-nitro-5-phenylsulfanylaniline

4-chloro-2-nitro-5-phenylsulfanylaniline (PubChem CID 13166638) has the molecular formula C12H9ClN2O2S and a molecular weight of 280.74 g/mol. Its IUPAC name is 4-chloro-2-nitro-5-phenylsulfanylaniline.

Molecular Properties

Compound Name4-chloro-2-nitro-5-phenylsulfanylaniline
PubChem CID13166638
Molecular FormulaC12H9ClN2O2S
Molecular Weight280.74 g/mol
Exact Mass280.01
IUPAC Name4-chloro-2-nitro-5-phenylsulfanylaniline
SMILESNc1cc(Sc2ccccc2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN2O2S/c13-9-6-11(15(16)17)10(14)7-12(9)18-8-4-2-1-3-5-8/h1-7H,14H2
InChIKeyBUSNSLWJIHXUMF-UHFFFAOYSA-N
XLogP3.98
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 53.98
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

4-chloro-2,5-bis(phenylsulfanyl)aniline
CID 14765109
5-(2,5-dichlorophenyl)sulfanyl-2-nitroaniline
CID 106752170
2,4-dinitro-6-phenylsulfanylaniline
CID 11066228
5-(3-chlorophenyl)sulfanyl-2-nitroaniline
CID 106752211
3-chloro-2-nitroaniline;4-chloro-2-nitro-5-propan-2-ylsulfanylaniline
CID 87210776
4-chloro-5-fluoro-2-nitroaniline
CID 10465141
4-chloro-1-N-methyl-5-phenylsulfanylbenzene-1,2-diamine
CID 154156986
4-(4-chlorophenyl)sulfanyl-3-nitroaniline
CID 15580151
5-(4-fluorophenyl)sulfanyl-2-nitroaniline
CID 22180725
N-(4-amino-2-chloro-5-nitrophenyl)benzenesulfonamide
CID 18413394
1,2-dichloro-4-nitronaphthalene
CID 154116604
4-chloro-5-(2,2-difluoroethoxy)-2-nitroaniline
CID 147350893

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-5-phenylsulfanylaniline?
The IUPAC name of 4-chloro-2-nitro-5-phenylsulfanylaniline (CID 13166638) is 4-chloro-2-nitro-5-phenylsulfanylaniline.
What is the SMILES notation for 4-chloro-2-nitro-5-phenylsulfanylaniline?
The canonical SMILES for 4-chloro-2-nitro-5-phenylsulfanylaniline is Nc1cc(Sc2ccccc2)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-nitro-5-phenylsulfanylaniline?
The InChIKey is BUSNSLWJIHXUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2S/c13-9-6-11(15(16)17)10(14)7-12(9)18-8-4-2-1-3-5-8/h1-7H,14H2.
What are the key properties of 4-chloro-2-nitro-5-phenylsulfanylaniline?
4-chloro-2-nitro-5-phenylsulfanylaniline has a molecular weight of 280.74 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-5-phenylsulfanylaniline is sourced from PubChem (CID 13166638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).