2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-4-chloroaniline

C12H10BrClN2S — CID 79582688

IUPAC2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1CSc1ccc(Br)cn1
InChIInChI=1S/C12H10BrClN2S/c13-9-1-4-12(16-6-9)17-7-8-5-10(14)2-3-11(8)15/h1-6H,7,15H2
InChIKeyJOAVCYPFEMGAHI-UHFFFAOYSA-N
MW329.65 g/mol
LogP4.37
Rot. Bonds3

About 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-4-chloroaniline

2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-4-chloroaniline (PubChem CID 79582688) has the molecular formula C12H10BrClN2S and a molecular weight of 329.65 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-4-chloroaniline.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-4-chloroaniline
PubChem CID79582688
Molecular FormulaC12H10BrClN2S
Molecular Weight329.65 g/mol
Exact Mass327.94
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1CSc1ccc(Br)cn1
InChIInChI=1S/C12H10BrClN2S/c13-9-1-4-12(16-6-9)17-7-8-5-10(14)2-3-11(8)15/h1-6H,7,15H2
InChIKeyJOAVCYPFEMGAHI-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[(5-chloro-2-pyridinyl)sulfanylmethyl]aniline
CID 79582761
2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-5-fluoroaniline
CID 64770211
4-chloro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 79582518
4-chloro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921858
2-[(5-bromo-2-pyridinyl)sulfanylmethyl]pyridin-4-amine
CID 79260174
5-bromo-2-(2,4-dichlorophenyl)sulfanylpyridine
CID 163687484
2-benzylsulfanyl-5-bromopyridine;5-bromo-2-chloropyridine
CID 160822537
6-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyridin-3-amine
CID 54971788
4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-chloro-1,3-thiazole
CID 130552736
6-[[5-(4-bromophenyl)furan-2-yl]methylsulfanyl]pyridin-3-amine
CID 43300975
4-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline
CID 79583319
2-[(4-bromo-2-methylphenoxy)methyl]-4-chloroaniline
CID 79582431

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-4-chloroaniline?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-4-chloroaniline (CID 79582688) is 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-4-chloroaniline.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-4-chloroaniline?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-4-chloroaniline is Nc1ccc(Cl)cc1CSc1ccc(Br)cn1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-4-chloroaniline?
The InChIKey is JOAVCYPFEMGAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2S/c13-9-1-4-12(16-6-9)17-7-8-5-10(14)2-3-11(8)15/h1-6H,7,15H2.
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-4-chloroaniline?
2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-4-chloroaniline 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 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-4-chloroaniline is sourced from PubChem (CID 79582688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).