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

C14H23N3O4S — CID 171580699

IUPAC2-[[4-prop-2-enoxy-6-(3-propylsulfanylpropoxy)-1,3,5-triazin-2-yl]oxy]ethanol
SMILESC=CCOc1nc(OCCO)nc(OCCCSCCC)n1
InChIInChI=1S/C14H23N3O4S/c1-3-7-19-12-15-13(17-14(16-12)21-9-6-18)20-8-5-11-22-10-4-2/h3,18H,1,4-11H2,2H3
InChIKeyLNLIYRKWDGCVHH-UHFFFAOYSA-N
MW329.42 g/mol
LogP1.72
Rot. Bonds13

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

2-[[4-prop-2-enoxy-6-(3-propylsulfanylpropoxy)-1,3,5-triazin-2-yl]oxy]ethanol (PubChem CID 171580699) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-[[4-prop-2-enoxy-6-(3-propylsulfanylpropoxy)-1,3,5-triazin-2-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[4-prop-2-enoxy-6-(3-propylsulfanylpropoxy)-1,3,5-triazin-2-yl]oxy]ethanol
PubChem CID171580699
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name2-[[4-prop-2-enoxy-6-(3-propylsulfanylpropoxy)-1,3,5-triazin-2-yl]oxy]ethanol
SMILESC=CCOc1nc(OCCO)nc(OCCCSCCC)n1
InChIInChI=1S/C14H23N3O4S/c1-3-7-19-12-15-13(17-14(16-12)21-9-6-18)20-8-5-11-22-10-4-2/h3,18H,1,4-11H2,2H3
InChIKeyLNLIYRKWDGCVHH-UHFFFAOYSA-N
XLogP1.72
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-(2-Hydroxyethylsulfanyl)propoxy]-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol
CID 171580697
2-[[4-(3-Butylsulfanylpropoxy)-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol
CID 171580698

Frequently Asked Questions

What is the IUPAC name of 2-[[4-prop-2-enoxy-6-(3-propylsulfanylpropoxy)-1,3,5-triazin-2-yl]oxy]ethanol?
The IUPAC name of 2-[[4-prop-2-enoxy-6-(3-propylsulfanylpropoxy)-1,3,5-triazin-2-yl]oxy]ethanol (CID 171580699) is 2-[[4-prop-2-enoxy-6-(3-propylsulfanylpropoxy)-1,3,5-triazin-2-yl]oxy]ethanol.
What is the SMILES notation for 2-[[4-prop-2-enoxy-6-(3-propylsulfanylpropoxy)-1,3,5-triazin-2-yl]oxy]ethanol?
The canonical SMILES for 2-[[4-prop-2-enoxy-6-(3-propylsulfanylpropoxy)-1,3,5-triazin-2-yl]oxy]ethanol is C=CCOc1nc(OCCO)nc(OCCCSCCC)n1.
What is the InChIKey of 2-[[4-prop-2-enoxy-6-(3-propylsulfanylpropoxy)-1,3,5-triazin-2-yl]oxy]ethanol?
The InChIKey is LNLIYRKWDGCVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-3-7-19-12-15-13(17-14(16-12)21-9-6-18)20-8-5-11-22-10-4-2/h3,18H,1,4-11H2,2H3.
What are the key properties of 2-[[4-prop-2-enoxy-6-(3-propylsulfanylpropoxy)-1,3,5-triazin-2-yl]oxy]ethanol?
2-[[4-prop-2-enoxy-6-(3-propylsulfanylpropoxy)-1,3,5-triazin-2-yl]oxy]ethanol has a molecular weight of 329.42 g/mol, XLogP of 1.72, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-prop-2-enoxy-6-(3-propylsulfanylpropoxy)-1,3,5-triazin-2-yl]oxy]ethanol is sourced from PubChem (CID 171580699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).