(4-bromo-5-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

C14H11BrO3S — CID 102826493

IUPAC(4-bromo-5-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESCc1sc(C(=O)C2COc3ccccc3O2)cc1Br
InChIInChI=1S/C14H11BrO3S/c1-8-9(15)6-13(19-8)14(16)12-7-17-10-4-2-3-5-11(10)18-12/h2-6,12H,7H2,1H3
InChIKeyJWSCMMOHTZLLAF-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.84
Rot. Bonds2

About (4-bromo-5-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

(4-bromo-5-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (PubChem CID 102826493) has the molecular formula C14H11BrO3S and a molecular weight of 339.21 g/mol. Its IUPAC name is (4-bromo-5-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.

Molecular Properties

Compound Name(4-bromo-5-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
PubChem CID102826493
Molecular FormulaC14H11BrO3S
Molecular Weight339.21 g/mol
Exact Mass337.96
IUPAC Name(4-bromo-5-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESCc1sc(C(=O)C2COc3ccccc3O2)cc1Br
InChIInChI=1S/C14H11BrO3S/c1-8-9(15)6-13(19-8)14(16)12-7-17-10-4-2-3-5-11(10)18-12/h2-6,12H,7H2,1H3
InChIKeyJWSCMMOHTZLLAF-UHFFFAOYSA-N
XLogP3.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-(5-ethylthiophen-2-yl)methanone
CID 43338852
2,3-dihydro-1,4-benzodioxin-3-yl-(3,5-dimethylphenyl)methanone
CID 65350957
2,3-dihydro-1,4-benzodioxin-3-yl-(4-methylphenyl)methanone
CID 43338806
(2,5-dichlorothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 43344746
(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanone
CID 80532830
2,3-dihydro-1,4-benzodioxin-3-yl-(4-fluoro-3-methylphenyl)methanone
CID 65351117
2,3-dihydro-1,4-benzodioxin-3-yl-(2-fluoro-5-methylphenyl)methanone
CID 65351066
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
2,3-dihydro-1,4-benzodioxin-3-yl-(2,4,6-trifluorophenyl)methanone
CID 43338535
4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide
CID 51716440
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(3,4-dimethylphenyl)ethanone
CID 65350959
(5-chloro-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 65351116

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The IUPAC name of (4-bromo-5-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (CID 102826493) is (4-bromo-5-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.
What is the SMILES notation for (4-bromo-5-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The canonical SMILES for (4-bromo-5-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is Cc1sc(C(=O)C2COc3ccccc3O2)cc1Br.
What is the InChIKey of (4-bromo-5-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The InChIKey is JWSCMMOHTZLLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO3S/c1-8-9(15)6-13(19-8)14(16)12-7-17-10-4-2-3-5-11(10)18-12/h2-6,12H,7H2,1H3.
What are the key properties of (4-bromo-5-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
(4-bromo-5-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone has a molecular weight of 339.21 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is sourced from PubChem (CID 102826493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).