1-(4-bromo-2-ethylsulfanylphenyl)ethanone

C10H11BrOS — CID 82972458

IUPAC1-(4-bromo-2-ethylsulfanylphenyl)ethanone
SMILESCCSc1cc(Br)ccc1C(C)=O
InChIInChI=1S/C10H11BrOS/c1-3-13-10-6-8(11)4-5-9(10)7(2)12/h4-6H,3H2,1-2H3
InChIKeyWAMSDATZWTXPTG-UHFFFAOYSA-N
MW259.17 g/mol
LogP3.76
Rot. Bonds3

About 1-(4-bromo-2-ethylsulfanylphenyl)ethanone

1-(4-bromo-2-ethylsulfanylphenyl)ethanone (PubChem CID 82972458) has the molecular formula C10H11BrOS and a molecular weight of 259.17 g/mol. Its IUPAC name is 1-(4-bromo-2-ethylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-2-ethylsulfanylphenyl)ethanone
PubChem CID82972458
Molecular FormulaC10H11BrOS
Molecular Weight259.17 g/mol
Exact Mass257.97
IUPAC Name1-(4-bromo-2-ethylsulfanylphenyl)ethanone
SMILESCCSc1cc(Br)ccc1C(C)=O
InChIInChI=1S/C10H11BrOS/c1-3-13-10-6-8(11)4-5-9(10)7(2)12/h4-6H,3H2,1-2H3
InChIKeyWAMSDATZWTXPTG-UHFFFAOYSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-ethylsulfanylphenyl)ethanone?
The IUPAC name of 1-(4-bromo-2-ethylsulfanylphenyl)ethanone (CID 82972458) is 1-(4-bromo-2-ethylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(4-bromo-2-ethylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(4-bromo-2-ethylsulfanylphenyl)ethanone is CCSc1cc(Br)ccc1C(C)=O.
What is the InChIKey of 1-(4-bromo-2-ethylsulfanylphenyl)ethanone?
The InChIKey is WAMSDATZWTXPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrOS/c1-3-13-10-6-8(11)4-5-9(10)7(2)12/h4-6H,3H2,1-2H3.
What are the key properties of 1-(4-bromo-2-ethylsulfanylphenyl)ethanone?
1-(4-bromo-2-ethylsulfanylphenyl)ethanone has a molecular weight of 259.17 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-ethylsulfanylphenyl)ethanone is sourced from PubChem (CID 82972458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).