2-(4-chloro-2-nitrophenyl)sulfanylaniline

C12H9ClN2O2S — CID 2807179

IUPAC2-(4-chloro-2-nitrophenyl)sulfanylaniline
SMILESNc1ccccc1Sc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN2O2S/c13-8-5-6-12(10(7-8)15(16)17)18-11-4-2-1-3-9(11)14/h1-7H,14H2
InChIKeyRIQHSWGSXDCMIG-UHFFFAOYSA-N
MW280.74 g/mol
LogP3.98
Rot. Bonds3

About 2-(4-chloro-2-nitrophenyl)sulfanylaniline

2-(4-chloro-2-nitrophenyl)sulfanylaniline (PubChem CID 2807179) has the molecular formula C12H9ClN2O2S and a molecular weight of 280.74 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenyl)sulfanylaniline.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenyl)sulfanylaniline
PubChem CID2807179
Molecular FormulaC12H9ClN2O2S
Molecular Weight280.74 g/mol
Exact Mass280.01
IUPAC Name2-(4-chloro-2-nitrophenyl)sulfanylaniline
SMILESNc1ccccc1Sc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN2O2S/c13-8-5-6-12(10(7-8)15(16)17)18-11-4-2-1-3-9(11)14/h1-7H,14H2
InChIKeyRIQHSWGSXDCMIG-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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenyl)sulfanylaniline?
The IUPAC name of 2-(4-chloro-2-nitrophenyl)sulfanylaniline (CID 2807179) is 2-(4-chloro-2-nitrophenyl)sulfanylaniline.
What is the SMILES notation for 2-(4-chloro-2-nitrophenyl)sulfanylaniline?
The canonical SMILES for 2-(4-chloro-2-nitrophenyl)sulfanylaniline is Nc1ccccc1Sc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-2-nitrophenyl)sulfanylaniline?
The InChIKey is RIQHSWGSXDCMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2S/c13-8-5-6-12(10(7-8)15(16)17)18-11-4-2-1-3-9(11)14/h1-7H,14H2.
What are the key properties of 2-(4-chloro-2-nitrophenyl)sulfanylaniline?
2-(4-chloro-2-nitrophenyl)sulfanylaniline 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 2-(4-chloro-2-nitrophenyl)sulfanylaniline is sourced from PubChem (CID 2807179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).