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

C10H11BrOS — CID 12862101

IUPAC2-bromo-1-(4-ethylsulfanylphenyl)ethanone
SMILESCCSc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C10H11BrOS/c1-2-13-9-5-3-8(4-6-9)10(12)7-11/h3-6H,2,7H2,1H3
InChIKeyIYHHLIFCCVWOJG-UHFFFAOYSA-N
MW259.17 g/mol
LogP3.38
Rot. Bonds4

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

2-bromo-1-(4-ethylsulfanylphenyl)ethanone (PubChem CID 12862101) has the molecular formula C10H11BrOS and a molecular weight of 259.17 g/mol. Its IUPAC name is 2-bromo-1-(4-ethylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-ethylsulfanylphenyl)ethanone
PubChem CID12862101
Molecular FormulaC10H11BrOS
Molecular Weight259.17 g/mol
Exact Mass257.97
IUPAC Name2-bromo-1-(4-ethylsulfanylphenyl)ethanone
SMILESCCSc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C10H11BrOS/c1-2-13-9-5-3-8(4-6-9)10(12)7-11/h3-6H,2,7H2,1H3
InChIKeyIYHHLIFCCVWOJG-UHFFFAOYSA-N
XLogP3.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylsulfanylphenyl)butan-1-one
CID 82052811
1-(4-ethylsulfanylphenyl)nonan-1-one
CID 106847827
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
2-bromo-1-(6-methylsulfanylnaphthalen-2-yl)ethanone
CID 54038986
2-cyclopentyl-1-(4-ethylsulfanylphenyl)ethanone
CID 106848056
1-(4-ethylsulfanylphenyl)-3-propan-2-ylsulfanylpropan-1-one
CID 82052815
1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one
CID 123680970
2-(3,5-difluorophenyl)-1-(4-ethylsulfanylphenyl)ethanone
CID 106848111
2-(4-ethylpiperazin-1-yl)-1-(4-ethylsulfanylphenyl)ethanone
CID 93193093
2-(5-bromo-2-pyridinyl)-1-(4-ethylsulfanylphenyl)ethanone
CID 106847844
1,5-bis(4-ethylsulfanylphenyl)penta-1,4-diyn-3-one
CID 143015624
1-(6-ethylsulfanylnaphthalen-2-yl)ethanone
CID 22152811

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-ethylsulfanylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(4-ethylsulfanylphenyl)ethanone (CID 12862101) is 2-bromo-1-(4-ethylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-ethylsulfanylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(4-ethylsulfanylphenyl)ethanone is CCSc1ccc(C(=O)CBr)cc1.
What is the InChIKey of 2-bromo-1-(4-ethylsulfanylphenyl)ethanone?
The InChIKey is IYHHLIFCCVWOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrOS/c1-2-13-9-5-3-8(4-6-9)10(12)7-11/h3-6H,2,7H2,1H3.
What are the key properties of 2-bromo-1-(4-ethylsulfanylphenyl)ethanone?
2-bromo-1-(4-ethylsulfanylphenyl)ethanone has a molecular weight of 259.17 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-ethylsulfanylphenyl)ethanone is sourced from PubChem (CID 12862101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).