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

C15H25N3O4S — CID 171580698

IUPAC2-[[4-(3-butylsulfanylpropoxy)-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol
SMILESC=CCOc1nc(OCCO)nc(OCCCSCCCC)n1
InChIInChI=1S/C15H25N3O4S/c1-3-5-11-23-12-6-9-21-14-16-13(20-8-4-2)17-15(18-14)22-10-7-19/h4,19H,2-3,5-12H2,1H3
InChIKeyCQGJPKUCXPOGFH-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.11
Rot. Bonds14

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

2-[[4-(3-butylsulfanylpropoxy)-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol (PubChem CID 171580698) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[[4-(3-butylsulfanylpropoxy)-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[4-(3-butylsulfanylpropoxy)-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol
PubChem CID171580698
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Name2-[[4-(3-butylsulfanylpropoxy)-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol
SMILESC=CCOc1nc(OCCO)nc(OCCCSCCCC)n1
InChIInChI=1S/C15H25N3O4S/c1-3-5-11-23-12-6-9-21-14-16-13(20-8-4-2)17-15(18-14)22-10-7-19/h4,19H,2-3,5-12H2,1H3
InChIKeyCQGJPKUCXPOGFH-UHFFFAOYSA-N
XLogP2.11
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.11
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-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-butylsulfanylpropoxy)-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol?
The IUPAC name of 2-[[4-(3-butylsulfanylpropoxy)-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol (CID 171580698) is 2-[[4-(3-butylsulfanylpropoxy)-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol.
What is the SMILES notation for 2-[[4-(3-butylsulfanylpropoxy)-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol?
The canonical SMILES for 2-[[4-(3-butylsulfanylpropoxy)-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol is C=CCOc1nc(OCCO)nc(OCCCSCCCC)n1.
What is the InChIKey of 2-[[4-(3-butylsulfanylpropoxy)-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol?
The InChIKey is CQGJPKUCXPOGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-3-5-11-23-12-6-9-21-14-16-13(20-8-4-2)17-15(18-14)22-10-7-19/h4,19H,2-3,5-12H2,1H3.
What are the key properties of 2-[[4-(3-butylsulfanylpropoxy)-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol?
2-[[4-(3-butylsulfanylpropoxy)-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol has a molecular weight of 343.45 g/mol, XLogP of 2.11, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-butylsulfanylpropoxy)-6-prop-2-enoxy-1,3,5-triazin-2-yl]oxy]ethanol is sourced from PubChem (CID 171580698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).