1-(2-ethylperoxyethyl)-4-ethylsulfanylbenzene

C12H18O2S — CID 87085267

IUPAC1-(2-ethylperoxyethyl)-4-ethylsulfanylbenzene
SMILESCCOOCCc1ccc(SCC)cc1
InChIInChI=1S/C12H18O2S/c1-3-13-14-10-9-11-5-7-12(8-6-11)15-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyUBJVSXLWRSJCMY-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.31
Rot. Bonds7

About 1-(2-ethylperoxyethyl)-4-ethylsulfanylbenzene

1-(2-ethylperoxyethyl)-4-ethylsulfanylbenzene (PubChem CID 87085267) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-(2-ethylperoxyethyl)-4-ethylsulfanylbenzene.

Molecular Properties

Compound Name1-(2-ethylperoxyethyl)-4-ethylsulfanylbenzene
PubChem CID87085267
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name1-(2-ethylperoxyethyl)-4-ethylsulfanylbenzene
SMILESCCOOCCc1ccc(SCC)cc1
InChIInChI=1S/C12H18O2S/c1-3-13-14-10-9-11-5-7-12(8-6-11)15-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyUBJVSXLWRSJCMY-UHFFFAOYSA-N
XLogP3.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-ethylsulfanyl-4-(2-methoxyethyl)benzene
CID 134320195
1-but-3-ynyl-4-ethylsulfanylbenzene
CID 83935869
1-propyl-4-[2-[2-(4-propylphenyl)ethylperoxy]ethyl]benzene
CID 174424801
N-ethyl-4-(2-ethylperoxyethyl)aniline
CID 89031975
1-(2-ethylperoxyethyl)-4-ethylsulfonylbenzene
CID 87085296
(4-ethylsulfanylphenyl)methanamine
CID 12842467
4-(4-ethylsulfanylphenyl)butan-2-one
CID 96657765
4-(4-ethylsulfanylphenyl)-2-methylbutan-2-ol
CID 96659553
1-ethylsulfanyl-4-hex-5-enylbenzene
CID 143817535
N-[2-(4-ethylsulfanylphenyl)ethyl]acetamide
CID 110790662
2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile
CID 115131259
1-ethylsulfanyl-4-prop-2-enylbenzene
CID 2758925

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylperoxyethyl)-4-ethylsulfanylbenzene?
The IUPAC name of 1-(2-ethylperoxyethyl)-4-ethylsulfanylbenzene (CID 87085267) is 1-(2-ethylperoxyethyl)-4-ethylsulfanylbenzene.
What is the SMILES notation for 1-(2-ethylperoxyethyl)-4-ethylsulfanylbenzene?
The canonical SMILES for 1-(2-ethylperoxyethyl)-4-ethylsulfanylbenzene is CCOOCCc1ccc(SCC)cc1.
What is the InChIKey of 1-(2-ethylperoxyethyl)-4-ethylsulfanylbenzene?
The InChIKey is UBJVSXLWRSJCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-3-13-14-10-9-11-5-7-12(8-6-11)15-4-2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(2-ethylperoxyethyl)-4-ethylsulfanylbenzene?
1-(2-ethylperoxyethyl)-4-ethylsulfanylbenzene has a molecular weight of 226.34 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylperoxyethyl)-4-ethylsulfanylbenzene is sourced from PubChem (CID 87085267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).