6-octylsulfanyl-1H-1,3,5-triazine-2,4-dithione

C11H19N3S3 — CID 3350773

IUPAC6-octylsulfanyl-1H-1,3,5-triazine-2,4-dithione
SMILESCCCCCCCCSc1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C11H19N3S3/c1-2-3-4-5-6-7-8-17-11-13-9(15)12-10(16)14-11/h2-8H2,1H3,(H2,12,13,14,15,16)
InChIKeyZGVGEYQNIWQYDR-UHFFFAOYSA-N
MW289.49 g/mol
LogP4.65
Rot. Bonds8

About 6-octylsulfanyl-1H-1,3,5-triazine-2,4-dithione

6-octylsulfanyl-1H-1,3,5-triazine-2,4-dithione (PubChem CID 3350773) has the molecular formula C11H19N3S3 and a molecular weight of 289.49 g/mol. Its IUPAC name is 6-octylsulfanyl-1H-1,3,5-triazine-2,4-dithione.

Molecular Properties

Compound Name6-octylsulfanyl-1H-1,3,5-triazine-2,4-dithione
PubChem CID3350773
Molecular FormulaC11H19N3S3
Molecular Weight289.49 g/mol
Exact Mass289.07
IUPAC Name6-octylsulfanyl-1H-1,3,5-triazine-2,4-dithione
SMILESCCCCCCCCSc1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C11H19N3S3/c1-2-3-4-5-6-7-8-17-11-13-9(15)12-10(16)14-11/h2-8H2,1H3,(H2,12,13,14,15,16)
InChIKeyZGVGEYQNIWQYDR-UHFFFAOYSA-N
XLogP4.65
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
6-decoxy-1H-1,3,5-triazine-2,4-dithione
CID 147145649
6-(heptylamino)-1H-1,3,5-triazine-2,4-dithione
CID 170716414
6-butyl-1H-1,3,5-triazine-2,4-dithione
CID 15644801
6-(dibutylamino)-1H-1,3,5-triazine-2,4-dithione
CID 3035346
5-fluoro-4-(fluoromethyl)-2-hexylsulfanyl-1H-pyrimidin-6-one
CID 137187617
2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136871940
2-hexylsulfanyl-3H-quinazolin-4-one
CID 135492059
6-[di(tridecyl)amino]-1H-1,3,5-triazine-2,4-dithione;propanoic acid
CID 19996658
2-heptylsulfanyl-3H-quinazolin-4-one
CID 135464963
2-pentylsulfanyl-1,7-dihydropurin-6-one
CID 135469329

Frequently Asked Questions

What is the IUPAC name of 6-octylsulfanyl-1H-1,3,5-triazine-2,4-dithione?
The IUPAC name of 6-octylsulfanyl-1H-1,3,5-triazine-2,4-dithione (CID 3350773) is 6-octylsulfanyl-1H-1,3,5-triazine-2,4-dithione.
What is the SMILES notation for 6-octylsulfanyl-1H-1,3,5-triazine-2,4-dithione?
The canonical SMILES for 6-octylsulfanyl-1H-1,3,5-triazine-2,4-dithione is CCCCCCCCSc1nc(=S)[nH]c(=S)[nH]1.
What is the InChIKey of 6-octylsulfanyl-1H-1,3,5-triazine-2,4-dithione?
The InChIKey is ZGVGEYQNIWQYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S3/c1-2-3-4-5-6-7-8-17-11-13-9(15)12-10(16)14-11/h2-8H2,1H3,(H2,12,13,14,15,16).
What are the key properties of 6-octylsulfanyl-1H-1,3,5-triazine-2,4-dithione?
6-octylsulfanyl-1H-1,3,5-triazine-2,4-dithione has a molecular weight of 289.49 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octylsulfanyl-1H-1,3,5-triazine-2,4-dithione is sourced from PubChem (CID 3350773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).