2,4-bis(octylsulfanyl)-1,3,5-triazine

C19H35N3S2 — CID 22044292

IUPAC2,4-bis(octylsulfanyl)-1,3,5-triazine
SMILESCCCCCCCCSc1ncnc(SCCCCCCCC)n1
InChIInChI=1S/C19H35N3S2/c1-3-5-7-9-11-13-15-23-18-20-17-21-19(22-18)24-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3
InChIKeyXJQMSHDKNMKUKH-UHFFFAOYSA-N
MW369.64 g/mol
LogP6.78
Rot. Bonds16

About 2,4-bis(octylsulfanyl)-1,3,5-triazine

2,4-bis(octylsulfanyl)-1,3,5-triazine (PubChem CID 22044292) has the molecular formula C19H35N3S2 and a molecular weight of 369.64 g/mol. Its IUPAC name is 2,4-bis(octylsulfanyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(octylsulfanyl)-1,3,5-triazine
PubChem CID22044292
Molecular FormulaC19H35N3S2
Molecular Weight369.64 g/mol
Exact Mass369.23
IUPAC Name2,4-bis(octylsulfanyl)-1,3,5-triazine
SMILESCCCCCCCCSc1ncnc(SCCCCCCCC)n1
InChIInChI=1S/C19H35N3S2/c1-3-5-7-9-11-13-15-23-18-20-17-21-19(22-18)24-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3
InChIKeyXJQMSHDKNMKUKH-UHFFFAOYSA-N
XLogP6.78
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.64
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,4-bis(octylsulfanyl)-1,3,5-triazine?
The IUPAC name of 2,4-bis(octylsulfanyl)-1,3,5-triazine (CID 22044292) is 2,4-bis(octylsulfanyl)-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(octylsulfanyl)-1,3,5-triazine?
The canonical SMILES for 2,4-bis(octylsulfanyl)-1,3,5-triazine is CCCCCCCCSc1ncnc(SCCCCCCCC)n1.
What is the InChIKey of 2,4-bis(octylsulfanyl)-1,3,5-triazine?
The InChIKey is XJQMSHDKNMKUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3S2/c1-3-5-7-9-11-13-15-23-18-20-17-21-19(22-18)24-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3.
What are the key properties of 2,4-bis(octylsulfanyl)-1,3,5-triazine?
2,4-bis(octylsulfanyl)-1,3,5-triazine has a molecular weight of 369.64 g/mol, XLogP of 6.78, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(octylsulfanyl)-1,3,5-triazine is sourced from PubChem (CID 22044292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).