2,4,6-tris(prop-2-ynylsulfanyl)-1,3,5-triazine

C12H9N3S3 — CID 59712682

IUPAC2,4,6-tris(prop-2-ynylsulfanyl)-1,3,5-triazine
SMILESC#CCSc1nc(SCC#C)nc(SCC#C)n1
InChIInChI=1S/C12H9N3S3/c1-4-7-16-10-13-11(17-8-5-2)15-12(14-10)18-9-6-3/h1-3H,7-9H2
InChIKeyCIVJNKKTIGPJAA-UHFFFAOYSA-N
MW291.43 g/mol
LogP2.05
Rot. Bonds6

About 2,4,6-tris(prop-2-ynylsulfanyl)-1,3,5-triazine

2,4,6-tris(prop-2-ynylsulfanyl)-1,3,5-triazine (PubChem CID 59712682) has the molecular formula C12H9N3S3 and a molecular weight of 291.43 g/mol. Its IUPAC name is 2,4,6-tris(prop-2-ynylsulfanyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(prop-2-ynylsulfanyl)-1,3,5-triazine
PubChem CID59712682
Molecular FormulaC12H9N3S3
Molecular Weight291.43 g/mol
Exact Mass291.00
IUPAC Name2,4,6-tris(prop-2-ynylsulfanyl)-1,3,5-triazine
SMILESC#CCSc1nc(SCC#C)nc(SCC#C)n1
InChIInChI=1S/C12H9N3S3/c1-4-7-16-10-13-11(17-8-5-2)15-12(14-10)18-9-6-3/h1-3H,7-9H2
InChIKeyCIVJNKKTIGPJAA-UHFFFAOYSA-N
XLogP2.05
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(prop-2-ynylsulfanyl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(prop-2-ynylsulfanyl)-1,3,5-triazine (CID 59712682) is 2,4,6-tris(prop-2-ynylsulfanyl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(prop-2-ynylsulfanyl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(prop-2-ynylsulfanyl)-1,3,5-triazine is C#CCSc1nc(SCC#C)nc(SCC#C)n1.
What is the InChIKey of 2,4,6-tris(prop-2-ynylsulfanyl)-1,3,5-triazine?
The InChIKey is CIVJNKKTIGPJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S3/c1-4-7-16-10-13-11(17-8-5-2)15-12(14-10)18-9-6-3/h1-3H,7-9H2.
What are the key properties of 2,4,6-tris(prop-2-ynylsulfanyl)-1,3,5-triazine?
2,4,6-tris(prop-2-ynylsulfanyl)-1,3,5-triazine has a molecular weight of 291.43 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(prop-2-ynylsulfanyl)-1,3,5-triazine is sourced from PubChem (CID 59712682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).