1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone

C16H15BrO2S — CID 43412618

IUPAC1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSc1ccc(Br)cc1
InChIInChI=1S/C16H15BrO2S/c1-12(18)15-4-2-3-5-16(15)19-10-11-20-14-8-6-13(17)7-9-14/h2-9H,10-11H2,1H3
InChIKeyZJBOVIAACVZOPX-UHFFFAOYSA-N
MW351.27 g/mol
LogP4.82
Rot. Bonds6

About 1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone

1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone (PubChem CID 43412618) has the molecular formula C16H15BrO2S and a molecular weight of 351.27 g/mol. Its IUPAC name is 1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone
PubChem CID43412618
Molecular FormulaC16H15BrO2S
Molecular Weight351.27 g/mol
Exact Mass350.00
IUPAC Name1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSc1ccc(Br)cc1
InChIInChI=1S/C16H15BrO2S/c1-12(18)15-4-2-3-5-16(15)19-10-11-20-14-8-6-13(17)7-9-14/h2-9H,10-11H2,1H3
InChIKeyZJBOVIAACVZOPX-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.82
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-(2-methoxyphenyl)sulfanylethoxy]phenyl]ethanone
CID 61292258
2-(4-bromophenyl)sulfanyl-1-(2-propoxyphenyl)ethanone
CID 104659319
1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone
CID 63696062
1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone
CID 112769086
1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone
CID 43413802
1-[5-amino-2-(2-phenylsulfanylethoxy)phenyl]ethanone
CID 116540903
1-[2-[2-(2,6-dibromophenoxy)ethoxy]phenyl]ethanone
CID 63565850
N-[1-[2-(2-phenylsulfanylethoxy)phenyl]ethylidene]hydroxylamine
CID 79221819
1-[2-(2-iodoethoxy)phenyl]ethanone
CID 64788575
2-(4-bromophenyl)sulfanylethyl acetate
CID 152673252
2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate
CID 77061098
1-[2-[2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 16570959

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone (CID 43412618) is 1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone is CC(=O)c1ccccc1OCCSc1ccc(Br)cc1.
What is the InChIKey of 1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone?
The InChIKey is ZJBOVIAACVZOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO2S/c1-12(18)15-4-2-3-5-16(15)19-10-11-20-14-8-6-13(17)7-9-14/h2-9H,10-11H2,1H3.
What are the key properties of 1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone?
1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone has a molecular weight of 351.27 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone is sourced from PubChem (CID 43412618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).