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

C12H10BrClN2S — CID 79533944

IUPAC4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline
SMILESNc1ccc(Br)cc1SCc1cccnc1Cl
InChIInChI=1S/C12H10BrClN2S/c13-9-3-4-10(15)11(6-9)17-7-8-2-1-5-16-12(8)14/h1-6H,7,15H2
InChIKeyAKHXGVOYIRXLRI-UHFFFAOYSA-N
MW329.65 g/mol
LogP4.37
Rot. Bonds3

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

4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline (PubChem CID 79533944) has the molecular formula C12H10BrClN2S and a molecular weight of 329.65 g/mol. Its IUPAC name is 4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline
PubChem CID79533944
Molecular FormulaC12H10BrClN2S
Molecular Weight329.65 g/mol
Exact Mass327.94
IUPAC Name4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline
SMILESNc1ccc(Br)cc1SCc1cccnc1Cl
InChIInChI=1S/C12H10BrClN2S/c13-9-3-4-10(15)11(6-9)17-7-8-2-1-5-16-12(8)14/h1-6H,7,15H2
InChIKeyAKHXGVOYIRXLRI-UHFFFAOYSA-N
XLogP4.37
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.65
LogP ≤ 54.37
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

3-[(2-amino-5-bromophenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79533537
4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline
CID 113471038
2-chloro-4-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline
CID 79149946
2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-fluoroaniline
CID 62470374
4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025
4-bromo-2-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline
CID 103054991
2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461031
4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79533457
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 43438726
4-bromo-2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
CID 79524669
4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79533626
4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
CID 79524687

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline?
The IUPAC name of 4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline (CID 79533944) is 4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline?
The canonical SMILES for 4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline is Nc1ccc(Br)cc1SCc1cccnc1Cl.
What is the InChIKey of 4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline?
The InChIKey is AKHXGVOYIRXLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2S/c13-9-3-4-10(15)11(6-9)17-7-8-2-1-5-16-12(8)14/h1-6H,7,15H2.
What are the key properties of 4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline?
4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline has a molecular weight of 329.65 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline is sourced from PubChem (CID 79533944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).