3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline

C12H11ClN2S — CID 43304905

IUPAC3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline
SMILESNc1cccc(Cl)c1SCc1ccccn1
InChIInChI=1S/C12H11ClN2S/c13-10-5-3-6-11(14)12(10)16-8-9-4-1-2-7-15-9/h1-7H,8,14H2
InChIKeyLEZSPRXHKMALBB-UHFFFAOYSA-N
MW250.75 g/mol
LogP3.61
Rot. Bonds3

About 3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline

3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline (PubChem CID 43304905) has the molecular formula C12H11ClN2S and a molecular weight of 250.75 g/mol. Its IUPAC name is 3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline
PubChem CID43304905
Molecular FormulaC12H11ClN2S
Molecular Weight250.75 g/mol
Exact Mass250.03
IUPAC Name3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline
SMILESNc1cccc(Cl)c1SCc1ccccn1
InChIInChI=1S/C12H11ClN2S/c13-10-5-3-6-11(14)12(10)16-8-9-4-1-2-7-15-9/h1-7H,8,14H2
InChIKeyLEZSPRXHKMALBB-UHFFFAOYSA-N
XLogP3.61
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-2-(pyrimidin-2-ylmethylsulfanyl)aniline
CID 62699384
3-chloro-2-(quinolin-8-ylmethylsulfanyl)aniline
CID 43304886
3-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]aniline
CID 79763873
3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline
CID 19814400
3-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 43304882
2-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]pyridine;hydrochloride
CID 12760224
2-[[4-(pyridin-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]pyridine
CID 86021150
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-3-chloroaniline
CID 43304515
3-(2-amino-6-chlorophenyl)sulfanylpropane-1,2-diol
CID 79681822
3-chloro-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]aniline
CID 43304600
3-(pyridin-2-ylmethylsulfanyl)pyrazin-2-amine
CID 106679150
2-(pyridin-4-ylsulfanylmethyl)pyridine;dihydrochloride
CID 13058753

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline?
The IUPAC name of 3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline (CID 43304905) is 3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline is Nc1cccc(Cl)c1SCc1ccccn1.
What is the InChIKey of 3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline?
The InChIKey is LEZSPRXHKMALBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2S/c13-10-5-3-6-11(14)12(10)16-8-9-4-1-2-7-15-9/h1-7H,8,14H2.
What are the key properties of 3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline?
3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline has a molecular weight of 250.75 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 43304905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).