5-(2,5-dichlorophenyl)sulfanyl-2-nitroaniline

C12H8Cl2N2O2S — CID 106752170

IUPAC5-(2,5-dichlorophenyl)sulfanyl-2-nitroaniline
SMILESNc1cc(Sc2cc(Cl)ccc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H8Cl2N2O2S/c13-7-1-3-9(14)12(5-7)19-8-2-4-11(16(17)18)10(15)6-8/h1-6H,15H2
InChIKeyYXRCLDPIYLZALL-UHFFFAOYSA-N
MW315.18 g/mol
LogP4.64
Rot. Bonds3

About 5-(2,5-dichlorophenyl)sulfanyl-2-nitroaniline

5-(2,5-dichlorophenyl)sulfanyl-2-nitroaniline (PubChem CID 106752170) has the molecular formula C12H8Cl2N2O2S and a molecular weight of 315.18 g/mol. Its IUPAC name is 5-(2,5-dichlorophenyl)sulfanyl-2-nitroaniline.

Molecular Properties

Compound Name5-(2,5-dichlorophenyl)sulfanyl-2-nitroaniline
PubChem CID106752170
Molecular FormulaC12H8Cl2N2O2S
Molecular Weight315.18 g/mol
Exact Mass313.97
IUPAC Name5-(2,5-dichlorophenyl)sulfanyl-2-nitroaniline
SMILESNc1cc(Sc2cc(Cl)ccc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H8Cl2N2O2S/c13-7-1-3-9(14)12(5-7)19-8-2-4-11(16(17)18)10(15)6-8/h1-6H,15H2
InChIKeyYXRCLDPIYLZALL-UHFFFAOYSA-N
XLogP4.64
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 54.64
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-(3-chlorophenyl)sulfanyl-2-nitroaniline
CID 106752211
5-(2,5-difluorophenyl)sulfanyl-2-nitroaniline
CID 106752195
4-chloro-2-nitro-5-phenylsulfanylaniline
CID 13166638
6-chloro-2-(2,5-dichlorophenyl)sulfanyl-3-nitropyridine
CID 43260475
5-(4-fluorophenyl)sulfanyl-2-nitroaniline
CID 22180725
5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline
CID 106752181
4-(4-chlorophenyl)sulfanyl-3-nitroaniline
CID 15580151
4-chloro-2-nitroaniline
CID 6979
4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
CID 91876729
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
CID 91876619
4-chloro-2-(2,5-dichlorophenyl)-1-nitrobenzene
CID 19878908

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dichlorophenyl)sulfanyl-2-nitroaniline?
The IUPAC name of 5-(2,5-dichlorophenyl)sulfanyl-2-nitroaniline (CID 106752170) is 5-(2,5-dichlorophenyl)sulfanyl-2-nitroaniline.
What is the SMILES notation for 5-(2,5-dichlorophenyl)sulfanyl-2-nitroaniline?
The canonical SMILES for 5-(2,5-dichlorophenyl)sulfanyl-2-nitroaniline is Nc1cc(Sc2cc(Cl)ccc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(2,5-dichlorophenyl)sulfanyl-2-nitroaniline?
The InChIKey is YXRCLDPIYLZALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O2S/c13-7-1-3-9(14)12(5-7)19-8-2-4-11(16(17)18)10(15)6-8/h1-6H,15H2.
What are the key properties of 5-(2,5-dichlorophenyl)sulfanyl-2-nitroaniline?
5-(2,5-dichlorophenyl)sulfanyl-2-nitroaniline has a molecular weight of 315.18 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dichlorophenyl)sulfanyl-2-nitroaniline is sourced from PubChem (CID 106752170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).