4-(pyridin-2-ylmethylsulfanyl)aniline;hydrochloride

C12H13ClN2S — CID 45260736

IUPAC4-(pyridin-2-ylmethylsulfanyl)aniline;hydrochloride
SMILESCl.Nc1ccc(SCc2ccccn2)cc1
InChIInChI=1S/C12H12N2S.ClH/c13-10-4-6-12(7-5-10)15-9-11-3-1-2-8-14-11;/h1-8H,9,13H2;1H
InChIKeyJTVJAUSRCNYFRH-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.38
Rot. Bonds3

About 4-(pyridin-2-ylmethylsulfanyl)aniline;hydrochloride

4-(pyridin-2-ylmethylsulfanyl)aniline;hydrochloride (PubChem CID 45260736) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 4-(pyridin-2-ylmethylsulfanyl)aniline;hydrochloride.

Molecular Properties

Compound Name4-(pyridin-2-ylmethylsulfanyl)aniline;hydrochloride
PubChem CID45260736
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name4-(pyridin-2-ylmethylsulfanyl)aniline;hydrochloride
SMILESCl.Nc1ccc(SCc2ccccn2)cc1
InChIInChI=1S/C12H12N2S.ClH/c13-10-4-6-12(7-5-10)15-9-11-3-1-2-8-14-11;/h1-8H,9,13H2;1H
InChIKeyJTVJAUSRCNYFRH-UHFFFAOYSA-N
XLogP3.38
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-2-ylmethylsulfanyl)aniline;hydrochloride?
The IUPAC name of 4-(pyridin-2-ylmethylsulfanyl)aniline;hydrochloride (CID 45260736) is 4-(pyridin-2-ylmethylsulfanyl)aniline;hydrochloride.
What is the SMILES notation for 4-(pyridin-2-ylmethylsulfanyl)aniline;hydrochloride?
The canonical SMILES for 4-(pyridin-2-ylmethylsulfanyl)aniline;hydrochloride is Cl.Nc1ccc(SCc2ccccn2)cc1.
What is the InChIKey of 4-(pyridin-2-ylmethylsulfanyl)aniline;hydrochloride?
The InChIKey is JTVJAUSRCNYFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S.ClH/c13-10-4-6-12(7-5-10)15-9-11-3-1-2-8-14-11;/h1-8H,9,13H2;1H.
What are the key properties of 4-(pyridin-2-ylmethylsulfanyl)aniline;hydrochloride?
4-(pyridin-2-ylmethylsulfanyl)aniline;hydrochloride has a molecular weight of 252.77 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-2-ylmethylsulfanyl)aniline;hydrochloride is sourced from PubChem (CID 45260736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).