2-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridin-4-amine

C13H8N2S3 — CID 132552646

IUPAC2-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridin-4-amine
SMILESNc1ccnc(-c2cc3sc4ccsc4c3s2)c1
InChIInChI=1S/C13H8N2S3/c14-7-1-3-15-8(5-7)10-6-11-13(18-10)12-9(17-11)2-4-16-12/h1-6H,(H2,14,15)
InChIKeyAEEBUQYGVYFROT-UHFFFAOYSA-N
MW288.42 g/mol
LogP4.82
Rot. Bonds1

About 2-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridin-4-amine

2-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridin-4-amine (PubChem CID 132552646) has the molecular formula C13H8N2S3 and a molecular weight of 288.42 g/mol. Its IUPAC name is 2-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridin-4-amine.

Molecular Properties

Compound Name2-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridin-4-amine
PubChem CID132552646
Molecular FormulaC13H8N2S3
Molecular Weight288.42 g/mol
Exact Mass287.98
IUPAC Name2-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridin-4-amine
SMILESNc1ccnc(-c2cc3sc4ccsc4c3s2)c1
InChIInChI=1S/C13H8N2S3/c14-7-1-3-15-8(5-7)10-6-11-13(18-10)12-9(17-11)2-4-16-12/h1-6H,(H2,14,15)
InChIKeyAEEBUQYGVYFROT-UHFFFAOYSA-N
XLogP4.82
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridin-4-amine?
The IUPAC name of 2-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridin-4-amine (CID 132552646) is 2-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridin-4-amine.
What is the SMILES notation for 2-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridin-4-amine?
The canonical SMILES for 2-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridin-4-amine is Nc1ccnc(-c2cc3sc4ccsc4c3s2)c1.
What is the InChIKey of 2-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridin-4-amine?
The InChIKey is AEEBUQYGVYFROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2S3/c14-7-1-3-15-8(5-7)10-6-11-13(18-10)12-9(17-11)2-4-16-12/h1-6H,(H2,14,15).
What are the key properties of 2-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridin-4-amine?
2-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridin-4-amine has a molecular weight of 288.42 g/mol, XLogP of 4.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridin-4-amine is sourced from PubChem (CID 132552646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).