4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline

C12H9Cl3N2S — CID 116519589

IUPAC4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline
SMILESNc1ccc(Cl)cc1SCc1cnc(Cl)cc1Cl
InChIInChI=1S/C12H9Cl3N2S/c13-8-1-2-10(16)11(3-8)18-6-7-5-17-12(15)4-9(7)14/h1-5H,6,16H2
InChIKeyIQODIVMHMDXDDS-UHFFFAOYSA-N
MW319.64 g/mol
LogP4.92
Rot. Bonds3

About 4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline

4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline (PubChem CID 116519589) has the molecular formula C12H9Cl3N2S and a molecular weight of 319.64 g/mol. Its IUPAC name is 4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline
PubChem CID116519589
Molecular FormulaC12H9Cl3N2S
Molecular Weight319.64 g/mol
Exact Mass317.96
IUPAC Name4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline
SMILESNc1ccc(Cl)cc1SCc1cnc(Cl)cc1Cl
InChIInChI=1S/C12H9Cl3N2S/c13-8-1-2-10(16)11(3-8)18-6-7-5-17-12(15)4-9(7)14/h1-5H,6,16H2
InChIKeyIQODIVMHMDXDDS-UHFFFAOYSA-N
XLogP4.92
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.64
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline?
The IUPAC name of 4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline (CID 116519589) is 4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline is Nc1ccc(Cl)cc1SCc1cnc(Cl)cc1Cl.
What is the InChIKey of 4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline?
The InChIKey is IQODIVMHMDXDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N2S/c13-8-1-2-10(16)11(3-8)18-6-7-5-17-12(15)4-9(7)14/h1-5H,6,16H2.
What are the key properties of 4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline?
4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline has a molecular weight of 319.64 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline is sourced from PubChem (CID 116519589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).