2,4-dichloro-6-hexadecylsulfanyl-1,3,5-triazine

C19H33Cl2N3S — CID 19996662

IUPAC2,4-dichloro-6-hexadecylsulfanyl-1,3,5-triazine
SMILESCCCCCCCCCCCCCCCCSc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C19H33Cl2N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-19-23-17(20)22-18(21)24-19/h2-16H2,1H3
InChIKeyQHTMINMDULHUSW-UHFFFAOYSA-N
MW406.47 g/mol
LogP7.75
Rot. Bonds16

About 2,4-dichloro-6-hexadecylsulfanyl-1,3,5-triazine

2,4-dichloro-6-hexadecylsulfanyl-1,3,5-triazine (PubChem CID 19996662) has the molecular formula C19H33Cl2N3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 2,4-dichloro-6-hexadecylsulfanyl-1,3,5-triazine.

Molecular Properties

Compound Name2,4-dichloro-6-hexadecylsulfanyl-1,3,5-triazine
PubChem CID19996662
Molecular FormulaC19H33Cl2N3S
Molecular Weight406.47 g/mol
Exact Mass405.18
IUPAC Name2,4-dichloro-6-hexadecylsulfanyl-1,3,5-triazine
SMILESCCCCCCCCCCCCCCCCSc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C19H33Cl2N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-19-23-17(20)22-18(21)24-19/h2-16H2,1H3
InChIKeyQHTMINMDULHUSW-UHFFFAOYSA-N
XLogP7.75
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dichloro-6-hexadecylsulfanyl-1,3,5-triazine?
The IUPAC name of 2,4-dichloro-6-hexadecylsulfanyl-1,3,5-triazine (CID 19996662) is 2,4-dichloro-6-hexadecylsulfanyl-1,3,5-triazine.
What is the SMILES notation for 2,4-dichloro-6-hexadecylsulfanyl-1,3,5-triazine?
The canonical SMILES for 2,4-dichloro-6-hexadecylsulfanyl-1,3,5-triazine is CCCCCCCCCCCCCCCCSc1nc(Cl)nc(Cl)n1.
What is the InChIKey of 2,4-dichloro-6-hexadecylsulfanyl-1,3,5-triazine?
The InChIKey is QHTMINMDULHUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33Cl2N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-19-23-17(20)22-18(21)24-19/h2-16H2,1H3.
What are the key properties of 2,4-dichloro-6-hexadecylsulfanyl-1,3,5-triazine?
2,4-dichloro-6-hexadecylsulfanyl-1,3,5-triazine has a molecular weight of 406.47 g/mol, XLogP of 7.75, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-hexadecylsulfanyl-1,3,5-triazine is sourced from PubChem (CID 19996662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).