ethyl 2-[3-(4-iodosulfanyloxybutyl)phenoxy]-2-methylpropanoate

C16H23IO4S — CID 143092748

IUPACethyl 2-[3-(4-iodosulfanyloxybutyl)phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1cccc(CCCCOSI)c1
InChIInChI=1S/C16H23IO4S/c1-4-19-15(18)16(2,3)21-14-10-7-9-13(12-14)8-5-6-11-20-22-17/h7,9-10,12H,4-6,8,11H2,1-3H3
InChIKeyHJTGLUDEUZAUSC-UHFFFAOYSA-N
MW438.33 g/mol
LogP4.74
Rot. Bonds10

About ethyl 2-[3-(4-iodosulfanyloxybutyl)phenoxy]-2-methylpropanoate

ethyl 2-[3-(4-iodosulfanyloxybutyl)phenoxy]-2-methylpropanoate (PubChem CID 143092748) has the molecular formula C16H23IO4S and a molecular weight of 438.33 g/mol. Its IUPAC name is ethyl 2-[3-(4-iodosulfanyloxybutyl)phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-(4-iodosulfanyloxybutyl)phenoxy]-2-methylpropanoate
PubChem CID143092748
Molecular FormulaC16H23IO4S
Molecular Weight438.33 g/mol
Exact Mass438.04
IUPAC Nameethyl 2-[3-(4-iodosulfanyloxybutyl)phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1cccc(CCCCOSI)c1
InChIInChI=1S/C16H23IO4S/c1-4-19-15(18)16(2,3)21-14-10-7-9-13(12-14)8-5-6-11-20-22-17/h7,9-10,12H,4-6,8,11H2,1-3H3
InChIKeyHJTGLUDEUZAUSC-UHFFFAOYSA-N
XLogP4.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[5-[(2,4-dibutyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]pentyl]phenoxy]-2-methylpropanoate
CID 59298844
tert-butyl 2-[3-(3-aminopropyl)phenoxy]-2-methylpropanoate
CID 18766464
ethyl 2-(3-fluorophenoxy)-2-methylpropanoate
CID 58243746
tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate
CID 18766548
ethyl 2-methyl-2-[3-[3-(5-methylsulfanyloxyindol-1-yl)propyl]phenoxy]propanoate
CID 143039525
3-[3-(3-aminopropyl)phenoxy]-3-methylbutan-2-one
CID 20605201
ethyl 2-[3-[4-(6-bromo-2-heptyl-3,5-dioxo-1,2,4-triazin-4-yl)butyl]phenoxy]-2-methylpropanoate
CID 11307404
ethyl 2-(3-isocyanophenoxy)-2-methylpropanoate
CID 58009621
ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol
CID 159600538
ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate
CID 86728216
methyl 2-[3-(bromomethyl)phenoxy]-2-methylpropanoate
CID 89252083
ethyl 2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoate
CID 11853849

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-iodosulfanyloxybutyl)phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[3-(4-iodosulfanyloxybutyl)phenoxy]-2-methylpropanoate (CID 143092748) is ethyl 2-[3-(4-iodosulfanyloxybutyl)phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[3-(4-iodosulfanyloxybutyl)phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[3-(4-iodosulfanyloxybutyl)phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1cccc(CCCCOSI)c1.
What is the InChIKey of ethyl 2-[3-(4-iodosulfanyloxybutyl)phenoxy]-2-methylpropanoate?
The InChIKey is HJTGLUDEUZAUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23IO4S/c1-4-19-15(18)16(2,3)21-14-10-7-9-13(12-14)8-5-6-11-20-22-17/h7,9-10,12H,4-6,8,11H2,1-3H3.
What are the key properties of ethyl 2-[3-(4-iodosulfanyloxybutyl)phenoxy]-2-methylpropanoate?
ethyl 2-[3-(4-iodosulfanyloxybutyl)phenoxy]-2-methylpropanoate has a molecular weight of 438.33 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-iodosulfanyloxybutyl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 143092748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).