3-bromo-2-methylsulfanyl-1-phenylbut-2-en-1-one

C11H11BrOS — CID 123763359

IUPAC3-bromo-2-methylsulfanyl-1-phenylbut-2-en-1-one
SMILESCSC(C(=O)c1ccccc1)=C(C)Br
InChIInChI=1S/C11H11BrOS/c1-8(12)11(14-2)10(13)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyLZJKONLTBAELRH-UHFFFAOYSA-N
MW271.18 g/mol
LogP3.86
Rot. Bonds3

About 3-bromo-2-methylsulfanyl-1-phenylbut-2-en-1-one

3-bromo-2-methylsulfanyl-1-phenylbut-2-en-1-one (PubChem CID 123763359) has the molecular formula C11H11BrOS and a molecular weight of 271.18 g/mol. Its IUPAC name is 3-bromo-2-methylsulfanyl-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name3-bromo-2-methylsulfanyl-1-phenylbut-2-en-1-one
PubChem CID123763359
Molecular FormulaC11H11BrOS
Molecular Weight271.18 g/mol
Exact Mass269.97
IUPAC Name3-bromo-2-methylsulfanyl-1-phenylbut-2-en-1-one
SMILESCSC(C(=O)c1ccccc1)=C(C)Br
InChIInChI=1S/C11H11BrOS/c1-8(12)11(14-2)10(13)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyLZJKONLTBAELRH-UHFFFAOYSA-N
XLogP3.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
ethane;1-phenylpropane-1,2-dione
CID 91588764
3-bromo-1-phenylbutane-1,2-dione
CID 23455643
1-phenylethanone;hydrate;hydrochloride
CID 21258111
CID 173404741
CID 173404741
benzoyl bromide
CID 12056
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylsulfanyl-1-phenylbut-2-en-1-one?
The IUPAC name of 3-bromo-2-methylsulfanyl-1-phenylbut-2-en-1-one (CID 123763359) is 3-bromo-2-methylsulfanyl-1-phenylbut-2-en-1-one.
What is the SMILES notation for 3-bromo-2-methylsulfanyl-1-phenylbut-2-en-1-one?
The canonical SMILES for 3-bromo-2-methylsulfanyl-1-phenylbut-2-en-1-one is CSC(C(=O)c1ccccc1)=C(C)Br.
What is the InChIKey of 3-bromo-2-methylsulfanyl-1-phenylbut-2-en-1-one?
The InChIKey is LZJKONLTBAELRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrOS/c1-8(12)11(14-2)10(13)9-6-4-3-5-7-9/h3-7H,1-2H3.
What are the key properties of 3-bromo-2-methylsulfanyl-1-phenylbut-2-en-1-one?
3-bromo-2-methylsulfanyl-1-phenylbut-2-en-1-one has a molecular weight of 271.18 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methylsulfanyl-1-phenylbut-2-en-1-one is sourced from PubChem (CID 123763359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).