1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-thiophen-2-ylethanol

C14H13BrO3S — CID 65150352

IUPAC1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-thiophen-2-ylethanol
SMILESOC(Cc1cccs1)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H13BrO3S/c15-11-6-9(7-13-14(11)18-4-3-17-13)12(16)8-10-2-1-5-19-10/h1-2,5-7,12,16H,3-4,8H2
InChIKeyPWIBGLOGXZPKSO-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.56
Rot. Bonds3

About 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-thiophen-2-ylethanol

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-thiophen-2-ylethanol (PubChem CID 65150352) has the molecular formula C14H13BrO3S and a molecular weight of 341.23 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-thiophen-2-ylethanol.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-thiophen-2-ylethanol
PubChem CID65150352
Molecular FormulaC14H13BrO3S
Molecular Weight341.23 g/mol
Exact Mass339.98
IUPAC Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-thiophen-2-ylethanol
SMILESOC(Cc1cccs1)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H13BrO3S/c15-11-6-9(7-13-14(11)18-4-3-17-13)12(16)8-10-2-1-5-19-10/h1-2,5-7,12,16H,3-4,8H2
InChIKeyPWIBGLOGXZPKSO-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-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiophen-2-ylethanol
CID 65150505
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3-thiazol-2-yl)ethanol
CID 79825201
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-bromophenyl)ethanol
CID 63900962
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethanol
CID 63902391
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethane-1,2-diol
CID 82713152
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-chlorophenyl)ethanol
CID 63900335
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyclopentylethanol
CID 65149646
1-(3,5-difluorophenyl)-2-thiophen-2-ylethanol
CID 62608803
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-ethylimidazol-2-yl)ethanol
CID 79733351
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol
CID 65149748
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile
CID 43436579

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-thiophen-2-ylethanol?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-thiophen-2-ylethanol (CID 65150352) is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-thiophen-2-ylethanol.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-thiophen-2-ylethanol?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-thiophen-2-ylethanol is OC(Cc1cccs1)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-thiophen-2-ylethanol?
The InChIKey is PWIBGLOGXZPKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO3S/c15-11-6-9(7-13-14(11)18-4-3-17-13)12(16)8-10-2-1-5-19-10/h1-2,5-7,12,16H,3-4,8H2.
What are the key properties of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-thiophen-2-ylethanol?
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-thiophen-2-ylethanol 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 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-thiophen-2-ylethanol is sourced from PubChem (CID 65150352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).