1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone

C18H20O2S — CID 112769086

IUPAC1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSC(C)c1ccccc1
InChIInChI=1S/C18H20O2S/c1-14(19)17-10-6-7-11-18(17)20-12-13-21-15(2)16-8-4-3-5-9-16/h3-11,15H,12-13H2,1-2H3
InChIKeyUADUBARPJGCYJA-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.76
Rot. Bonds7

About 1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone

1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone (PubChem CID 112769086) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone
PubChem CID112769086
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSC(C)c1ccccc1
InChIInChI=1S/C18H20O2S/c1-14(19)17-10-6-7-11-18(17)20-12-13-21-15(2)16-8-4-3-5-9-16/h3-11,15H,12-13H2,1-2H3
InChIKeyUADUBARPJGCYJA-UHFFFAOYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(1-phenylethoxy)ethoxy]phenyl]ethanone
CID 62031613
1-[2-[2-(2-methoxyphenyl)sulfanylethoxy]phenyl]ethanone
CID 61292258
1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone
CID 43412618
1-[2-(4-methylpentoxy)phenyl]ethanone
CID 29003187
1-[2-[2-(3-amino-2-methylpropyl)sulfanylethoxy]phenyl]ethanone
CID 66226580
1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone
CID 43413802
1-[2-[2-(3-phenylpropylsulfanyl)ethoxy]phenyl]ethanone
CID 112768989
1-[2-[2-(2-butoxyethoxy)ethoxy]phenyl]ethanone
CID 43793701
1-[2-(2-iodoethoxy)phenyl]ethanone
CID 64788575
2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate
CID 77061098
1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone
CID 63696062
1-[2-(8-aminooctoxy)phenyl]ethanone
CID 142412134

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone (CID 112769086) is 1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone is CC(=O)c1ccccc1OCCSC(C)c1ccccc1.
What is the InChIKey of 1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone?
The InChIKey is UADUBARPJGCYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c1-14(19)17-10-6-7-11-18(17)20-12-13-21-15(2)16-8-4-3-5-9-16/h3-11,15H,12-13H2,1-2H3.
What are the key properties of 1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone?
1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone has a molecular weight of 300.42 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone is sourced from PubChem (CID 112769086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).