2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethylselanyl]thiophene

C18H24O2SSe — CID 20721879

IUPAC2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethylselanyl]thiophene
SMILESCCC(C)c1ccc(OC(C)OCC[Se]c2cccs2)cc1
InChIInChI=1S/C18H24O2SSe/c1-4-14(2)16-7-9-17(10-8-16)20-15(3)19-11-13-22-18-6-5-12-21-18/h5-10,12,14-15H,4,11,13H2,1-3H3
InChIKeyPJXWIACRBWEKIR-UHFFFAOYSA-N
MW383.42 g/mol
LogP4.45
Rot. Bonds9

About 2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethylselanyl]thiophene

2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethylselanyl]thiophene (PubChem CID 20721879) has the molecular formula C18H24O2SSe and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethylselanyl]thiophene.

Molecular Properties

Compound Name2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethylselanyl]thiophene
PubChem CID20721879
Molecular FormulaC18H24O2SSe
Molecular Weight383.42 g/mol
Exact Mass384.07
IUPAC Name2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethylselanyl]thiophene
SMILESCCC(C)c1ccc(OC(C)OCC[Se]c2cccs2)cc1
InChIInChI=1S/C18H24O2SSe/c1-4-14(2)16-7-9-17(10-8-16)20-15(3)19-11-13-22-18-6-5-12-21-18/h5-10,12,14-15H,4,11,13H2,1-3H3
InChIKeyPJXWIACRBWEKIR-UHFFFAOYSA-N
XLogP4.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-4-(1-butoxyethoxy)benzene
CID 18739256
1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene
CID 59687778
1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 90919923
1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene
CID 58037077
1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene
CID 21363315
1-[(2R)-butan-2-yl]-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 89233855
1-butan-2-yl-4-[1-[2-(4-methoxyphenyl)ethoxy]ethoxy]benzene
CID 58079015
1-butan-2-yl-4-[1-[2-(4-pentan-3-ylphenyl)ethoxy]ethoxy]benzene
CID 145055463
1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-2-methylnaphthalene
CID 20722033
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
methyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate
CID 123881424
5-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,2,3-trimethoxybenzene
CID 20722011

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethylselanyl]thiophene?
The IUPAC name of 2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethylselanyl]thiophene (CID 20721879) is 2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethylselanyl]thiophene.
What is the SMILES notation for 2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethylselanyl]thiophene?
The canonical SMILES for 2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethylselanyl]thiophene is CCC(C)c1ccc(OC(C)OCC[Se]c2cccs2)cc1.
What is the InChIKey of 2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethylselanyl]thiophene?
The InChIKey is PJXWIACRBWEKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2SSe/c1-4-14(2)16-7-9-17(10-8-16)20-15(3)19-11-13-22-18-6-5-12-21-18/h5-10,12,14-15H,4,11,13H2,1-3H3.
What are the key properties of 2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethylselanyl]thiophene?
2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethylselanyl]thiophene has a molecular weight of 383.42 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethylselanyl]thiophene is sourced from PubChem (CID 20721879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).