2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

C14H11BrO3S — CID 114969698

IUPAC2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(Cc1sccc1Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H11BrO3S/c15-10-3-6-19-14(10)8-11(16)9-1-2-12-13(7-9)18-5-4-17-12/h1-3,6-7H,4-5,8H2
InChIKeyFPGUHUMDVNDFNN-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.71
Rot. Bonds3

About 2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 114969698) has the molecular formula C14H11BrO3S and a molecular weight of 339.21 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID114969698
Molecular FormulaC14H11BrO3S
Molecular Weight339.21 g/mol
Exact Mass337.96
IUPAC Name2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(Cc1sccc1Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H11BrO3S/c15-10-3-6-19-14(10)8-11(16)9-1-2-12-13(7-9)18-5-4-17-12/h1-3,6-7H,4-5,8H2
InChIKeyFPGUHUMDVNDFNN-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-3-chlorophenyl)-2-(3-bromothiophen-2-yl)ethanone
CID 114969808
(3-bromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 63797718
2-(3-bromothiophen-2-yl)-1-(4-iodophenyl)ethanone
CID 114969798
2-(4-bromo-2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 115801790
2-(5-chlorothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 114967457
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenyl)ethanone
CID 62538671
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-one
CID 43159876
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 82101698

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 114969698) is 2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is O=C(Cc1sccc1Br)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is FPGUHUMDVNDFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO3S/c15-10-3-6-19-14(10)8-11(16)9-1-2-12-13(7-9)18-5-4-17-12/h1-3,6-7H,4-5,8H2.
What are the key properties of 2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 339.21 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 114969698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).