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

C13H11BrO3S — CID 55238404

IUPAC(3-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
SMILESOC(c1ccc2c(c1)OCCO2)c1sccc1Br
InChIInChI=1S/C13H11BrO3S/c14-9-3-6-18-13(9)12(15)8-1-2-10-11(7-8)17-5-4-16-10/h1-3,6-7,12,15H,4-5H2
InChIKeyJSSPVYZXRQTYTC-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.36
Rot. Bonds2

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

(3-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol (PubChem CID 55238404) has the molecular formula C13H11BrO3S and a molecular weight of 327.20 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
PubChem CID55238404
Molecular FormulaC13H11BrO3S
Molecular Weight327.20 g/mol
Exact Mass325.96
IUPAC Name(3-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
SMILESOC(c1ccc2c(c1)OCCO2)c1sccc1Br
InChIInChI=1S/C13H11BrO3S/c14-9-3-6-18-13(9)12(15)8-1-2-10-11(7-8)17-5-4-16-10/h1-3,6-7,12,15H,4-5H2
InChIKeyJSSPVYZXRQTYTC-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

bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
[(3-bromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydrazine
CID 105302932
6-[(3-bromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 63797489
(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 80535432
(3-bromo-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 81475614
(5-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61088813
(3-aminophenyl)-(3-bromothiophen-2-yl)methanol
CID 106695750
6-[chloro-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 80530414
(3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 115566324
2,3-dihydro-1,4-benzodioxin-6-yl-(4-propan-2-ylthiadiazol-5-yl)methanol
CID 105092350
2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 65151161
(3-bromothiophen-2-yl)-(2,6-dimethyl-4-pyridinyl)methanol
CID 107502982

Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol?
The IUPAC name of (3-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol (CID 55238404) is (3-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol.
What is the SMILES notation for (3-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol?
The canonical SMILES for (3-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol is OC(c1ccc2c(c1)OCCO2)c1sccc1Br.
What is the InChIKey of (3-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol?
The InChIKey is JSSPVYZXRQTYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3S/c14-9-3-6-18-13(9)12(15)8-1-2-10-11(7-8)17-5-4-16-10/h1-3,6-7,12,15H,4-5H2.
What are the key properties of (3-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol?
(3-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 (3-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol is sourced from PubChem (CID 55238404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).