4,5,6-tris(octylsulfanyl)triazine

C27H51N3S3 — CID 174797616

IUPAC4,5,6-tris(octylsulfanyl)triazine
SMILESCCCCCCCCSc1nnnc(SCCCCCCCC)c1SCCCCCCCC
InChIInChI=1S/C27H51N3S3/c1-4-7-10-13-16-19-22-31-25-26(32-23-20-17-14-11-8-5-2)28-30-29-27(25)33-24-21-18-15-12-9-6-3/h4-24H2,1-3H3
InChIKeyLBTGJXMGYPJTQI-UHFFFAOYSA-N
MW513.93 g/mol
LogP10.23
Rot. Bonds24

About 4,5,6-tris(octylsulfanyl)triazine

4,5,6-tris(octylsulfanyl)triazine (PubChem CID 174797616) has the molecular formula C27H51N3S3 and a molecular weight of 513.93 g/mol. Its IUPAC name is 4,5,6-tris(octylsulfanyl)triazine.

Molecular Properties

Compound Name4,5,6-tris(octylsulfanyl)triazine
PubChem CID174797616
Molecular FormulaC27H51N3S3
Molecular Weight513.93 g/mol
Exact Mass513.32
IUPAC Name4,5,6-tris(octylsulfanyl)triazine
SMILESCCCCCCCCSc1nnnc(SCCCCCCCC)c1SCCCCCCCC
InChIInChI=1S/C27H51N3S3/c1-4-7-10-13-16-19-22-31-25-26(32-23-20-17-14-11-8-5-2)28-30-29-27(25)33-24-21-18-15-12-9-6-3/h4-24H2,1-3H3
InChIKeyLBTGJXMGYPJTQI-UHFFFAOYSA-N
XLogP10.23
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.93
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-tris(octylsulfanyl)triazine?
The IUPAC name of 4,5,6-tris(octylsulfanyl)triazine (CID 174797616) is 4,5,6-tris(octylsulfanyl)triazine.
What is the SMILES notation for 4,5,6-tris(octylsulfanyl)triazine?
The canonical SMILES for 4,5,6-tris(octylsulfanyl)triazine is CCCCCCCCSc1nnnc(SCCCCCCCC)c1SCCCCCCCC.
What is the InChIKey of 4,5,6-tris(octylsulfanyl)triazine?
The InChIKey is LBTGJXMGYPJTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N3S3/c1-4-7-10-13-16-19-22-31-25-26(32-23-20-17-14-11-8-5-2)28-30-29-27(25)33-24-21-18-15-12-9-6-3/h4-24H2,1-3H3.
What are the key properties of 4,5,6-tris(octylsulfanyl)triazine?
4,5,6-tris(octylsulfanyl)triazine has a molecular weight of 513.93 g/mol, XLogP of 10.23, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-tris(octylsulfanyl)triazine is sourced from PubChem (CID 174797616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).