trioctyl(1,3,5-triazin-2-yl)-λ4-sulfane

C27H53N3S — CID 174797615

IUPACtrioctyl(1,3,5-triazin-2-yl)-λ4-sulfane
SMILESCCCCCCCCS(CCCCCCCC)(CCCCCCCC)c1ncncn1
InChIInChI=1S/C27H53N3S/c1-4-7-10-13-16-19-22-31(27-29-25-28-26-30-27,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h25-26H,4-24H2,1-3H3
InChIKeyADWGXLQNAUIQAE-UHFFFAOYSA-N
MW451.81 g/mol
LogP9.12
Rot. Bonds22

About trioctyl(1,3,5-triazin-2-yl)-λ4-sulfane

trioctyl(1,3,5-triazin-2-yl)-λ4-sulfane (PubChem CID 174797615) has the molecular formula C27H53N3S and a molecular weight of 451.81 g/mol. Its IUPAC name is trioctyl(1,3,5-triazin-2-yl)-λ4-sulfane.

Molecular Properties

Compound Nametrioctyl(1,3,5-triazin-2-yl)-λ4-sulfane
PubChem CID174797615
Molecular FormulaC27H53N3S
Molecular Weight451.81 g/mol
Exact Mass451.40
IUPAC Nametrioctyl(1,3,5-triazin-2-yl)-λ4-sulfane
SMILESCCCCCCCCS(CCCCCCCC)(CCCCCCCC)c1ncncn1
InChIInChI=1S/C27H53N3S/c1-4-7-10-13-16-19-22-31(27-29-25-28-26-30-27,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h25-26H,4-24H2,1-3H3
InChIKeyADWGXLQNAUIQAE-UHFFFAOYSA-N
XLogP9.12
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.81
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-heptyl-1,3,5-triazine;hydrofluoride
CID 174939388
2-pentoxy-1,3,5-triazine
CID 68953481
octane;1,3,5-triazine-2,4-disulfonic acid
CID 174903830
trihexyl(methyl)-λ4-sulfane
CID 138739733
4,5,6-tri(nonadecyl)pyrimidine
CID 91803097
4,5,6-trioctylpyrimidine
CID 91147699
heptyl(trimethyl)-λ4-sulfane
CID 155014090
(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane
CID 71309250
dodecane;pentadecane
CID 162065772
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
decane;heptane
CID 159049036

Frequently Asked Questions

What is the IUPAC name of trioctyl(1,3,5-triazin-2-yl)-λ4-sulfane?
The IUPAC name of trioctyl(1,3,5-triazin-2-yl)-λ4-sulfane (CID 174797615) is trioctyl(1,3,5-triazin-2-yl)-λ4-sulfane.
What is the SMILES notation for trioctyl(1,3,5-triazin-2-yl)-λ4-sulfane?
The canonical SMILES for trioctyl(1,3,5-triazin-2-yl)-λ4-sulfane is CCCCCCCCS(CCCCCCCC)(CCCCCCCC)c1ncncn1.
What is the InChIKey of trioctyl(1,3,5-triazin-2-yl)-λ4-sulfane?
The InChIKey is ADWGXLQNAUIQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N3S/c1-4-7-10-13-16-19-22-31(27-29-25-28-26-30-27,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h25-26H,4-24H2,1-3H3.
What are the key properties of trioctyl(1,3,5-triazin-2-yl)-λ4-sulfane?
trioctyl(1,3,5-triazin-2-yl)-λ4-sulfane has a molecular weight of 451.81 g/mol, XLogP of 9.12, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trioctyl(1,3,5-triazin-2-yl)-λ4-sulfane is sourced from PubChem (CID 174797615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).