1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3-thiazol-2-yl)ethanol

C13H12BrNO3S — CID 79825201

IUPAC1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3-thiazol-2-yl)ethanol
SMILESOC(Cc1nccs1)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C13H12BrNO3S/c14-9-5-8(6-11-13(9)18-3-2-17-11)10(16)7-12-15-1-4-19-12/h1,4-6,10,16H,2-3,7H2
InChIKeyVXRVXHBBEYSLFB-UHFFFAOYSA-N
MW342.21 g/mol
LogP2.95
Rot. Bonds3

About 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3-thiazol-2-yl)ethanol

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3-thiazol-2-yl)ethanol (PubChem CID 79825201) has the molecular formula C13H12BrNO3S and a molecular weight of 342.21 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3-thiazol-2-yl)ethanol.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3-thiazol-2-yl)ethanol
PubChem CID79825201
Molecular FormulaC13H12BrNO3S
Molecular Weight342.21 g/mol
Exact Mass340.97
IUPAC Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3-thiazol-2-yl)ethanol
SMILESOC(Cc1nccs1)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C13H12BrNO3S/c14-9-5-8(6-11-13(9)18-3-2-17-11)10(16)7-12-15-1-4-19-12/h1,4-6,10,16H,2-3,7H2
InChIKeyVXRVXHBBEYSLFB-UHFFFAOYSA-N
XLogP2.95
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3-thiazol-2-yl)ethanol with MolForge

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Related Compounds

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-thiophen-2-ylethanol
CID 65150352
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethane-1,2-diol
CID 82713152
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-(1-ethylimidazol-2-yl)ethanol
CID 79733351
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)-2-(2-chlorophenyl)ethanol
CID 63900335
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyclopentylethanol
CID 65149646
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529126
1-(3,5-difluorophenyl)-2-(1,3-thiazol-2-yl)ethanol
CID 79823901
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol
CID 79567120
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-pyrazin-2-ylmethanol
CID 63970261

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3-thiazol-2-yl)ethanol?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3-thiazol-2-yl)ethanol (CID 79825201) is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3-thiazol-2-yl)ethanol.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3-thiazol-2-yl)ethanol?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3-thiazol-2-yl)ethanol is OC(Cc1nccs1)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3-thiazol-2-yl)ethanol?
The InChIKey is VXRVXHBBEYSLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3S/c14-9-5-8(6-11-13(9)18-3-2-17-11)10(16)7-12-15-1-4-19-12/h1,4-6,10,16H,2-3,7H2.
What are the key properties of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3-thiazol-2-yl)ethanol?
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3-thiazol-2-yl)ethanol has a molecular weight of 342.21 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3-thiazol-2-yl)ethanol is sourced from PubChem (CID 79825201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).