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

C27H51N3S3 — CID 119026114

IUPAC2,4,6-tris(octylsulfanyl)-1,3,5-triazine
SMILESCCCCCCCCSc1nc(SCCCCCCCC)nc(SCCCCCCCC)n1
InChIInChI=1S/C27H51N3S3/c1-4-7-10-13-16-19-22-31-25-28-26(32-23-20-17-14-11-8-5-2)30-27(29-25)33-24-21-18-15-12-9-6-3/h4-24H2,1-3H3
InChIKeyWSLLPWMCVKFWMX-UHFFFAOYSA-N
MW513.93 g/mol
LogP10.23
Rot. Bonds24

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

2,4,6-tris(octylsulfanyl)-1,3,5-triazine (PubChem CID 119026114) has the molecular formula C27H51N3S3 and a molecular weight of 513.93 g/mol. Its IUPAC name is 2,4,6-tris(octylsulfanyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(octylsulfanyl)-1,3,5-triazine
PubChem CID119026114
Molecular FormulaC27H51N3S3
Molecular Weight513.93 g/mol
Exact Mass513.32
IUPAC Name2,4,6-tris(octylsulfanyl)-1,3,5-triazine
SMILESCCCCCCCCSc1nc(SCCCCCCCC)nc(SCCCCCCCC)n1
InChIInChI=1S/C27H51N3S3/c1-4-7-10-13-16-19-22-31-25-28-26(32-23-20-17-14-11-8-5-2)30-27(29-25)33-24-21-18-15-12-9-6-3/h4-24H2,1-3H3
InChIKeyWSLLPWMCVKFWMX-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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Related Compounds

2,4-Dichloro-6-octylsulfanyl-1,3,5-triazine
CID 14533894
2,4,6-Tris(butylsulfanyl)-1,3,5-triazine
CID 305795
2,4-Dichloro-6-dodecylsulfanyl-1,3,5-triazine
CID 3705221
2-Chloro-4,6-bis(octylsulfanyl)-1,3,5-triazine
CID 14533900
2-Chloro-4,6-bis(dodecylsulfanyl)-1,3,5-triazine
CID 14533901
2,4-Dichloro-6-hexadecylsulfanyl-1,3,5-triazine
CID 19996662
2-N,2-N,4-N,6-tetrakis(pentylsulfanyl)-1,3,5-triazine-2,4-diamine
CID 20453709
2-N,2-N,4-N,6-tetrakis(hexylsulfanyl)-1,3,5-triazine-2,4-diamine
CID 20453730
2-Octadecylsulfanyl-1,3,5-triazine
CID 21540823
2,4-Bis(octylsulfanyl)-1,3,5-triazine
CID 22044292
4,6-Bis(octylsulfanyl)-1,3,5-triazin-2-amine
CID 54391732
2,4,6-Tris(3-methylbutan-2-ylsulfanyl)-1,3,5-triazine
CID 58689489

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(octylsulfanyl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(octylsulfanyl)-1,3,5-triazine (CID 119026114) is 2,4,6-tris(octylsulfanyl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(octylsulfanyl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(octylsulfanyl)-1,3,5-triazine is CCCCCCCCSc1nc(SCCCCCCCC)nc(SCCCCCCCC)n1.
What is the InChIKey of 2,4,6-tris(octylsulfanyl)-1,3,5-triazine?
The InChIKey is WSLLPWMCVKFWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N3S3/c1-4-7-10-13-16-19-22-31-25-28-26(32-23-20-17-14-11-8-5-2)30-27(29-25)33-24-21-18-15-12-9-6-3/h4-24H2,1-3H3.
What are the key properties of 2,4,6-tris(octylsulfanyl)-1,3,5-triazine?
2,4,6-tris(octylsulfanyl)-1,3,5-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 2,4,6-tris(octylsulfanyl)-1,3,5-triazine is sourced from PubChem (CID 119026114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).