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

C12H10Cl2N2S — CID 79149946

IUPAC2-chloro-4-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2cccnc2Cl)cc1Cl
InChIInChI=1S/C12H10Cl2N2S/c13-10-6-9(3-4-11(10)15)17-7-8-2-1-5-16-12(8)14/h1-6H,7,15H2
InChIKeyQOWUJVZTYHUNEN-UHFFFAOYSA-N
MW285.20 g/mol
LogP4.26
Rot. Bonds3

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

2-chloro-4-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline (PubChem CID 79149946) has the molecular formula C12H10Cl2N2S and a molecular weight of 285.20 g/mol. Its IUPAC name is 2-chloro-4-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline
PubChem CID79149946
Molecular FormulaC12H10Cl2N2S
Molecular Weight285.20 g/mol
Exact Mass283.99
IUPAC Name2-chloro-4-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2cccnc2Cl)cc1Cl
InChIInChI=1S/C12H10Cl2N2S/c13-10-6-9(3-4-11(10)15)17-7-8-2-1-5-16-12(8)14/h1-6H,7,15H2
InChIKeyQOWUJVZTYHUNEN-UHFFFAOYSA-N
XLogP4.26
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 54.26
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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Related Compounds

2-chloro-4-(pyrimidin-2-ylmethylsulfanyl)aniline
CID 79150325
2-chloro-4-[(5-fluoroquinolin-8-yl)methylsulfanyl]aniline
CID 79130214
2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371599
4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline
CID 79533944
2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine
CID 78918860
2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-fluoroaniline
CID 62470374
2-(4-amino-3-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)acetamide
CID 79149350
2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline
CID 114930416
methyl 2-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoate
CID 82975768
2-chloro-4-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline
CID 79149109
2-chloro-4-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
CID 114346157
2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79149364

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline?
The IUPAC name of 2-chloro-4-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline (CID 79149946) is 2-chloro-4-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline.
What is the SMILES notation for 2-chloro-4-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline?
The canonical SMILES for 2-chloro-4-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline is Nc1ccc(SCc2cccnc2Cl)cc1Cl.
What is the InChIKey of 2-chloro-4-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline?
The InChIKey is QOWUJVZTYHUNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2S/c13-10-6-9(3-4-11(10)15)17-7-8-2-1-5-16-12(8)14/h1-6H,7,15H2.
What are the key properties of 2-chloro-4-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline?
2-chloro-4-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline has a molecular weight of 285.20 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline is sourced from PubChem (CID 79149946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).