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

C14H13BrO3S — CID 65151161

IUPAC2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
SMILESOC(Cc1cc(Br)cs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H13BrO3S/c15-10-6-11(19-8-10)7-12(16)9-1-2-13-14(5-9)18-4-3-17-13/h1-2,5-6,8,12,16H,3-4,7H2
InChIKeyBTSMAEZBYAWPQD-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.56
Rot. Bonds3

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

2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol (PubChem CID 65151161) has the molecular formula C14H13BrO3S and a molecular weight of 341.23 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
PubChem CID65151161
Molecular FormulaC14H13BrO3S
Molecular Weight341.23 g/mol
Exact Mass339.98
IUPAC Name2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
SMILESOC(Cc1cc(Br)cs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H13BrO3S/c15-10-6-11(19-8-10)7-12(16)9-1-2-13-14(5-9)18-4-3-17-13/h1-2,5-6,8,12,16H,3-4,7H2
InChIKeyBTSMAEZBYAWPQD-UHFFFAOYSA-N
XLogP3.56
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-3-ylethanol
CID 65149672
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethylphenyl)ethanol
CID 62792009
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
2-(4-bromothiophen-2-yl)-1-(3-fluoro-4-methylphenyl)ethanol
CID 62608007
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
CID 45122033
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)ethanol
CID 62537163
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 65184600
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)ethanol
CID 61088048
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)ethanol
CID 61088239
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(phosphanylamino)ethanol
CID 155152100
2-(4-bromothiophen-2-yl)-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 65148260

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
The IUPAC name of 2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol (CID 65151161) is 2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol is OC(Cc1cc(Br)cs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
The InChIKey is BTSMAEZBYAWPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO3S/c15-10-6-11(19-8-10)7-12(16)9-1-2-13-14(5-9)18-4-3-17-13/h1-2,5-6,8,12,16H,3-4,7H2.
What are the key properties of 2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol has a molecular weight of 341.23 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol is sourced from PubChem (CID 65151161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).