4-[(pyridin-2-yldisulfanyl)methyl]aniline

C12H12N2S2 — CID 88860086

IUPAC4-[(pyridin-2-yldisulfanyl)methyl]aniline
SMILESNc1ccc(CSSc2ccccn2)cc1
InChIInChI=1S/C12H12N2S2/c13-11-6-4-10(5-7-11)9-15-16-12-3-1-2-8-14-12/h1-8H,9,13H2
InChIKeyYSICTWBHFMDSGM-UHFFFAOYSA-N
MW248.38 g/mol
LogP3.60
Rot. Bonds4

About 4-[(pyridin-2-yldisulfanyl)methyl]aniline

4-[(pyridin-2-yldisulfanyl)methyl]aniline (PubChem CID 88860086) has the molecular formula C12H12N2S2 and a molecular weight of 248.38 g/mol. Its IUPAC name is 4-[(pyridin-2-yldisulfanyl)methyl]aniline.

Molecular Properties

Compound Name4-[(pyridin-2-yldisulfanyl)methyl]aniline
PubChem CID88860086
Molecular FormulaC12H12N2S2
Molecular Weight248.38 g/mol
Exact Mass248.04
IUPAC Name4-[(pyridin-2-yldisulfanyl)methyl]aniline
SMILESNc1ccc(CSSc2ccccn2)cc1
InChIInChI=1S/C12H12N2S2/c13-11-6-4-10(5-7-11)9-15-16-12-3-1-2-8-14-12/h1-8H,9,13H2
InChIKeyYSICTWBHFMDSGM-UHFFFAOYSA-N
XLogP3.60
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(pyridin-2-yldisulfanyl)methyl]aniline?
The IUPAC name of 4-[(pyridin-2-yldisulfanyl)methyl]aniline (CID 88860086) is 4-[(pyridin-2-yldisulfanyl)methyl]aniline.
What is the SMILES notation for 4-[(pyridin-2-yldisulfanyl)methyl]aniline?
The canonical SMILES for 4-[(pyridin-2-yldisulfanyl)methyl]aniline is Nc1ccc(CSSc2ccccn2)cc1.
What is the InChIKey of 4-[(pyridin-2-yldisulfanyl)methyl]aniline?
The InChIKey is YSICTWBHFMDSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S2/c13-11-6-4-10(5-7-11)9-15-16-12-3-1-2-8-14-12/h1-8H,9,13H2.
What are the key properties of 4-[(pyridin-2-yldisulfanyl)methyl]aniline?
4-[(pyridin-2-yldisulfanyl)methyl]aniline has a molecular weight of 248.38 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pyridin-2-yldisulfanyl)methyl]aniline is sourced from PubChem (CID 88860086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).