2-(bromo-butyl-methyl-λ4-sulfanyl)-1-(3-methyl-1-benzofuran-6-yl)ethanone

C16H21BrO2S — CID 139895176

IUPAC2-(bromo-butyl-methyl-λ4-sulfanyl)-1-(3-methyl-1-benzofuran-6-yl)ethanone
SMILESCCCCS(C)(Br)CC(=O)c1ccc2c(C)coc2c1
InChIInChI=1S/C16H21BrO2S/c1-4-5-8-20(3,17)11-15(18)13-6-7-14-12(2)10-19-16(14)9-13/h6-7,9-10H,4-5,8,11H2,1-3H3
InChIKeyACDUCYDCEXZLDO-UHFFFAOYSA-N
MW357.31 g/mol
LogP5.47
Rot. Bonds6

About 2-(bromo-butyl-methyl-λ4-sulfanyl)-1-(3-methyl-1-benzofuran-6-yl)ethanone

2-(bromo-butyl-methyl-λ4-sulfanyl)-1-(3-methyl-1-benzofuran-6-yl)ethanone (PubChem CID 139895176) has the molecular formula C16H21BrO2S and a molecular weight of 357.31 g/mol. Its IUPAC name is 2-(bromo-butyl-methyl-λ4-sulfanyl)-1-(3-methyl-1-benzofuran-6-yl)ethanone.

Molecular Properties

Compound Name2-(bromo-butyl-methyl-λ4-sulfanyl)-1-(3-methyl-1-benzofuran-6-yl)ethanone
PubChem CID139895176
Molecular FormulaC16H21BrO2S
Molecular Weight357.31 g/mol
Exact Mass356.04
IUPAC Name2-(bromo-butyl-methyl-λ4-sulfanyl)-1-(3-methyl-1-benzofuran-6-yl)ethanone
SMILESCCCCS(C)(Br)CC(=O)c1ccc2c(C)coc2c1
InChIInChI=1S/C16H21BrO2S/c1-4-5-8-20(3,17)11-15(18)13-6-7-14-12(2)10-19-16(14)9-13/h6-7,9-10H,4-5,8,11H2,1-3H3
InChIKeyACDUCYDCEXZLDO-UHFFFAOYSA-N
XLogP5.47
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.31
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(bromo-butyl-methyl-λ4-sulfanyl)-1-(3-methyl-1-benzofuran-6-yl)ethanone?
The IUPAC name of 2-(bromo-butyl-methyl-λ4-sulfanyl)-1-(3-methyl-1-benzofuran-6-yl)ethanone (CID 139895176) is 2-(bromo-butyl-methyl-λ4-sulfanyl)-1-(3-methyl-1-benzofuran-6-yl)ethanone.
What is the SMILES notation for 2-(bromo-butyl-methyl-λ4-sulfanyl)-1-(3-methyl-1-benzofuran-6-yl)ethanone?
The canonical SMILES for 2-(bromo-butyl-methyl-λ4-sulfanyl)-1-(3-methyl-1-benzofuran-6-yl)ethanone is CCCCS(C)(Br)CC(=O)c1ccc2c(C)coc2c1.
What is the InChIKey of 2-(bromo-butyl-methyl-λ4-sulfanyl)-1-(3-methyl-1-benzofuran-6-yl)ethanone?
The InChIKey is ACDUCYDCEXZLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2S/c1-4-5-8-20(3,17)11-15(18)13-6-7-14-12(2)10-19-16(14)9-13/h6-7,9-10H,4-5,8,11H2,1-3H3.
What are the key properties of 2-(bromo-butyl-methyl-λ4-sulfanyl)-1-(3-methyl-1-benzofuran-6-yl)ethanone?
2-(bromo-butyl-methyl-λ4-sulfanyl)-1-(3-methyl-1-benzofuran-6-yl)ethanone has a molecular weight of 357.31 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromo-butyl-methyl-λ4-sulfanyl)-1-(3-methyl-1-benzofuran-6-yl)ethanone is sourced from PubChem (CID 139895176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).