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

C13H11BrO3S — CID 61088813

IUPAC(5-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
SMILESOC(c1ccc2c(c1)OCCO2)c1ccc(Br)s1
InChIInChI=1S/C13H11BrO3S/c14-12-4-3-11(18-12)13(15)8-1-2-9-10(7-8)17-6-5-16-9/h1-4,7,13,15H,5-6H2
InChIKeyCULBKRUTLYJLCL-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.36
Rot. Bonds2

About (5-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol

(5-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol (PubChem CID 61088813) has the molecular formula C13H11BrO3S and a molecular weight of 327.20 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
PubChem CID61088813
Molecular FormulaC13H11BrO3S
Molecular Weight327.20 g/mol
Exact Mass325.96
IUPAC Name(5-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
SMILESOC(c1ccc2c(c1)OCCO2)c1ccc(Br)s1
InChIInChI=1S/C13H11BrO3S/c14-12-4-3-11(18-12)13(15)8-1-2-9-10(7-8)17-6-5-16-9/h1-4,7,13,15H,5-6H2
InChIKeyCULBKRUTLYJLCL-UHFFFAOYSA-N
XLogP3.36
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 80535432
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
(3-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 55238404
2,3-dihydro-1,4-benzodioxin-6-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 61089380
(3-bromo-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 81475614
2-(1,3-benzodioxol-5-yl)-2-(5-bromothiophen-2-yl)ethanamine
CID 83986817
2,3-dihydro-1,4-benzodioxin-6-yl-(2,5-dimethylthiophen-3-yl)methanol
CID 61086868
6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 55198333
2-(5-bromothiophen-2-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine
CID 115478346
(5-bromothiophen-2-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 43464388
(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100919
1-(5-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-2-amine
CID 115478400

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol?
The IUPAC name of (5-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol (CID 61088813) is (5-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol.
What is the SMILES notation for (5-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol?
The canonical SMILES for (5-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol is OC(c1ccc2c(c1)OCCO2)c1ccc(Br)s1.
What is the InChIKey of (5-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol?
The InChIKey is CULBKRUTLYJLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3S/c14-12-4-3-11(18-12)13(15)8-1-2-9-10(7-8)17-6-5-16-9/h1-4,7,13,15H,5-6H2.
What are the key properties of (5-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol?
(5-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol has a molecular weight of 327.20 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol is sourced from PubChem (CID 61088813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).