2-[[4-[3-(2-hydroxyethylsulfanyl)propoxy]-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol

C13H21N3O5S — CID 171580697

IUPAC2-[[4-[3-(2-hydroxyethylsulfanyl)propoxy]-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol
SMILESC=CCOc1nc(OCCO)nc(OCCCSCCO)n1
InChIInChI=1S/C13H21N3O5S/c1-2-6-19-11-14-12(16-13(15-11)21-8-4-17)20-7-3-9-22-10-5-18/h2,17-18H,1,3-10H2
InChIKeyFBMITQJXDVINRB-UHFFFAOYSA-N
MW331.39 g/mol
LogP0.30
Rot. Bonds13

About 2-[[4-[3-(2-hydroxyethylsulfanyl)propoxy]-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol

2-[[4-[3-(2-hydroxyethylsulfanyl)propoxy]-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol (PubChem CID 171580697) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[[4-[3-(2-hydroxyethylsulfanyl)propoxy]-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[4-[3-(2-hydroxyethylsulfanyl)propoxy]-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol
PubChem CID171580697
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Name2-[[4-[3-(2-hydroxyethylsulfanyl)propoxy]-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol
SMILESC=CCOc1nc(OCCO)nc(OCCCSCCO)n1
InChIInChI=1S/C13H21N3O5S/c1-2-6-19-11-14-12(16-13(15-11)21-8-4-17)20-7-3-9-22-10-5-18/h2,17-18H,1,3-10H2
InChIKeyFBMITQJXDVINRB-UHFFFAOYSA-N
XLogP0.30
TPSA106.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[4-[3-(2-hydroxyethylsulfanyl)propoxy]-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol with MolForge

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Related Compounds

2-[[4,6-Bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxy]ethanol
CID 19894488
3-[3-[[4-[3-(3-Hydroxypropylsulfanyl)propoxy]-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]propylsulfanyl]propan-1-ol
CID 161945688
2-[[4-(3-Butylsulfanylpropoxy)-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol
CID 171580698
2-[[4-Prop-2-enoxy-6-(3-propylsulfanylpropoxy)-1,3,5-triazin-2-yl]oxy]ethanol
CID 171580699

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(2-hydroxyethylsulfanyl)propoxy]-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol?
The IUPAC name of 2-[[4-[3-(2-hydroxyethylsulfanyl)propoxy]-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol (CID 171580697) is 2-[[4-[3-(2-hydroxyethylsulfanyl)propoxy]-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol.
What is the SMILES notation for 2-[[4-[3-(2-hydroxyethylsulfanyl)propoxy]-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol?
The canonical SMILES for 2-[[4-[3-(2-hydroxyethylsulfanyl)propoxy]-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol is C=CCOc1nc(OCCO)nc(OCCCSCCO)n1.
What is the InChIKey of 2-[[4-[3-(2-hydroxyethylsulfanyl)propoxy]-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol?
The InChIKey is FBMITQJXDVINRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5S/c1-2-6-19-11-14-12(16-13(15-11)21-8-4-17)20-7-3-9-22-10-5-18/h2,17-18H,1,3-10H2.
What are the key properties of 2-[[4-[3-(2-hydroxyethylsulfanyl)propoxy]-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol?
2-[[4-[3-(2-hydroxyethylsulfanyl)propoxy]-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol has a molecular weight of 331.39 g/mol, XLogP of 0.30, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(2-hydroxyethylsulfanyl)propoxy]-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol is sourced from PubChem (CID 171580697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).