4-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3,6-trimethylphenol

C13H20O3S — CID 139840536

IUPAC4-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3,6-trimethylphenol
SMILESCc1cc(OCCSCCO)c(C)c(C)c1O
InChIInChI=1S/C13H20O3S/c1-9-8-12(10(2)11(3)13(9)15)16-5-7-17-6-4-14/h8,14-15H,4-7H2,1-3H3
InChIKeyQJIGBNVGNVWNSM-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.42
Rot. Bonds6

About 4-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3,6-trimethylphenol

4-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3,6-trimethylphenol (PubChem CID 139840536) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3,6-trimethylphenol.

Molecular Properties

Compound Name4-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3,6-trimethylphenol
PubChem CID139840536
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name4-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3,6-trimethylphenol
SMILESCc1cc(OCCSCCO)c(C)c(C)c1O
InChIInChI=1S/C13H20O3S/c1-9-8-12(10(2)11(3)13(9)15)16-5-7-17-6-4-14/h8,14-15H,4-7H2,1-3H3
InChIKeyQJIGBNVGNVWNSM-UHFFFAOYSA-N
XLogP2.42
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3,6-trimethylphenol?
The IUPAC name of 4-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3,6-trimethylphenol (CID 139840536) is 4-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3,6-trimethylphenol.
What is the SMILES notation for 4-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3,6-trimethylphenol?
The canonical SMILES for 4-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3,6-trimethylphenol is Cc1cc(OCCSCCO)c(C)c(C)c1O.
What is the InChIKey of 4-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3,6-trimethylphenol?
The InChIKey is QJIGBNVGNVWNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-9-8-12(10(2)11(3)13(9)15)16-5-7-17-6-4-14/h8,14-15H,4-7H2,1-3H3.
What are the key properties of 4-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3,6-trimethylphenol?
4-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3,6-trimethylphenol has a molecular weight of 256.37 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxyethylsulfanyl)ethoxy]-2,3,6-trimethylphenol is sourced from PubChem (CID 139840536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).