4-chloro-N-(2-pyridin-2-ylsulfanylethyl)aniline

C13H13ClN2S — CID 62577092

IUPAC4-chloro-N-(2-pyridin-2-ylsulfanylethyl)aniline
SMILESClc1ccc(NCCSc2ccccn2)cc1
InChIInChI=1S/C13H13ClN2S/c14-11-4-6-12(7-5-11)15-9-10-17-13-3-1-2-8-16-13/h1-8,15H,9-10H2
InChIKeySIMLNSMHAQNAHF-UHFFFAOYSA-N
MW264.78 g/mol
LogP3.94
Rot. Bonds5

About 4-chloro-N-(2-pyridin-2-ylsulfanylethyl)aniline

4-chloro-N-(2-pyridin-2-ylsulfanylethyl)aniline (PubChem CID 62577092) has the molecular formula C13H13ClN2S and a molecular weight of 264.78 g/mol. Its IUPAC name is 4-chloro-N-(2-pyridin-2-ylsulfanylethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-(2-pyridin-2-ylsulfanylethyl)aniline
PubChem CID62577092
Molecular FormulaC13H13ClN2S
Molecular Weight264.78 g/mol
Exact Mass264.05
IUPAC Name4-chloro-N-(2-pyridin-2-ylsulfanylethyl)aniline
SMILESClc1ccc(NCCSc2ccccn2)cc1
InChIInChI=1S/C13H13ClN2S/c14-11-4-6-12(7-5-11)15-9-10-17-13-3-1-2-8-16-13/h1-8,15H,9-10H2
InChIKeySIMLNSMHAQNAHF-UHFFFAOYSA-N
XLogP3.94
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline
CID 62581395
2-methyl-N-(2-pyridin-2-ylsulfanylethyl)aniline
CID 62578988
4-chloro-N-(3-pyridin-2-ylsulfanylpropyl)benzamide
CID 22070190
4-methyl-N-(2-pyrimidin-2-ylsulfanylethyl)aniline
CID 62577972
N-ethyl-2-pyridin-2-ylsulfanylethanamine
CID 53211548
N-(pyridin-2-ylsulfanylmethyl)aniline
CID 154453727
4-chloro-N-(2-naphthalen-2-ylsulfanylethyl)aniline
CID 63515810
2-pyridin-2-ylsulfanylethylcarbamic acid
CID 22357478
N-(2,4-dichlorophenyl)-3-pyridin-2-ylsulfanylpropanamide
CID 23804232
N-methyl-4-pyridin-2-ylsulfanylbutan-1-amine
CID 62578791
4-chloro-N-[2-(4-methylphenyl)sulfanylethyl]aniline
CID 63517735
2-chloro-N-(2-pyrimidin-4-ylsulfanylethyl)aniline
CID 63696087

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-pyridin-2-ylsulfanylethyl)aniline?
The IUPAC name of 4-chloro-N-(2-pyridin-2-ylsulfanylethyl)aniline (CID 62577092) is 4-chloro-N-(2-pyridin-2-ylsulfanylethyl)aniline.
What is the SMILES notation for 4-chloro-N-(2-pyridin-2-ylsulfanylethyl)aniline?
The canonical SMILES for 4-chloro-N-(2-pyridin-2-ylsulfanylethyl)aniline is Clc1ccc(NCCSc2ccccn2)cc1.
What is the InChIKey of 4-chloro-N-(2-pyridin-2-ylsulfanylethyl)aniline?
The InChIKey is SIMLNSMHAQNAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S/c14-11-4-6-12(7-5-11)15-9-10-17-13-3-1-2-8-16-13/h1-8,15H,9-10H2.
What are the key properties of 4-chloro-N-(2-pyridin-2-ylsulfanylethyl)aniline?
4-chloro-N-(2-pyridin-2-ylsulfanylethyl)aniline has a molecular weight of 264.78 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-pyridin-2-ylsulfanylethyl)aniline is sourced from PubChem (CID 62577092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).