1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-4-methylsulfanylbutan-2-one

C14H17BrO2S — CID 114221889

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-4-methylsulfanylbutan-2-one
SMILESCSCC(C)C(=O)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H17BrO2S/c1-9(8-18-2)13(16)7-11-6-12(15)5-10-3-4-17-14(10)11/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyCIYIUCGPZLZDFY-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.49
Rot. Bonds5

About 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-4-methylsulfanylbutan-2-one

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-4-methylsulfanylbutan-2-one (PubChem CID 114221889) has the molecular formula C14H17BrO2S and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-4-methylsulfanylbutan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-4-methylsulfanylbutan-2-one
PubChem CID114221889
Molecular FormulaC14H17BrO2S
Molecular Weight329.26 g/mol
Exact Mass328.01
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-4-methylsulfanylbutan-2-one
SMILESCSCC(C)C(=O)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H17BrO2S/c1-9(8-18-2)13(16)7-11-6-12(15)5-10-3-4-17-14(10)11/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyCIYIUCGPZLZDFY-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylsulfanylpropan-2-amine
CID 104755557
3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one
CID 116594227
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone
CID 115796884
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(ethylamino)pentan-2-one
CID 116566893
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-5-methoxy-4-methylpentan-2-one
CID 105126745
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one
CID 115796917
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutanamide
CID 104702736
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 113449648
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one
CID 116747601
(2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]butanoic acid
CID 104703218
2-(6-bromo-3,4-dihydro-2H-chromen-8-yl)acetic acid
CID 83903491
ethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate
CID 113403461

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-4-methylsulfanylbutan-2-one?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-4-methylsulfanylbutan-2-one (CID 114221889) is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-4-methylsulfanylbutan-2-one.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-4-methylsulfanylbutan-2-one?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-4-methylsulfanylbutan-2-one is CSCC(C)C(=O)Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-4-methylsulfanylbutan-2-one?
The InChIKey is CIYIUCGPZLZDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2S/c1-9(8-18-2)13(16)7-11-6-12(15)5-10-3-4-17-14(10)11/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-4-methylsulfanylbutan-2-one?
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-4-methylsulfanylbutan-2-one has a molecular weight of 329.26 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-4-methylsulfanylbutan-2-one is sourced from PubChem (CID 114221889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).