ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate

C18H24INO3S — CID 163273184

IUPACethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C#CSI)cc1N(CC)CC
InChIInChI=1S/C18H24INO3S/c1-4-20(5-2)16-14-15(11-13-24-19)9-10-17(16)23-12-7-8-18(21)22-6-3/h9-10,14H,4-8,12H2,1-3H3
InChIKeyFGODKKHRVCZWBN-UHFFFAOYSA-N
MW461.37 g/mol
LogP4.65
Rot. Bonds9

About ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate

ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate (PubChem CID 163273184) has the molecular formula C18H24INO3S and a molecular weight of 461.37 g/mol. Its IUPAC name is ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate
PubChem CID163273184
Molecular FormulaC18H24INO3S
Molecular Weight461.37 g/mol
Exact Mass461.05
IUPAC Nameethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C#CSI)cc1N(CC)CC
InChIInChI=1S/C18H24INO3S/c1-4-20(5-2)16-14-15(11-13-24-19)9-10-17(16)23-12-7-8-18(21)22-6-3/h9-10,14H,4-8,12H2,1-3H3
InChIKeyFGODKKHRVCZWBN-UHFFFAOYSA-N
XLogP4.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 54.65
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate?
The IUPAC name of ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate (CID 163273184) is ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate?
The canonical SMILES for ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate is CCOC(=O)CCCOc1ccc(C#CSI)cc1N(CC)CC.
What is the InChIKey of ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate?
The InChIKey is FGODKKHRVCZWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24INO3S/c1-4-20(5-2)16-14-15(11-13-24-19)9-10-17(16)23-12-7-8-18(21)22-6-3/h9-10,14H,4-8,12H2,1-3H3.
What are the key properties of ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate?
ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate has a molecular weight of 461.37 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate is sourced from PubChem (CID 163273184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).