6-[bromo(thiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine

C13H11BrO2S — CID 61097900

IUPAC6-[bromo(thiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESBrC(c1ccsc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H11BrO2S/c14-13(10-3-6-17-8-10)9-1-2-11-12(7-9)16-5-4-15-11/h1-3,6-8,13H,4-5H2
InChIKeyXQDXHSWPOQYHAR-UHFFFAOYSA-N
MW311.20 g/mol
LogP4.00
Rot. Bonds2

About 6-[bromo(thiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine

6-[bromo(thiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 61097900) has the molecular formula C13H11BrO2S and a molecular weight of 311.20 g/mol. Its IUPAC name is 6-[bromo(thiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[bromo(thiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID61097900
Molecular FormulaC13H11BrO2S
Molecular Weight311.20 g/mol
Exact Mass309.97
IUPAC Name6-[bromo(thiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESBrC(c1ccsc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H11BrO2S/c14-13(10-3-6-17-8-10)9-1-2-11-12(7-9)16-5-4-15-11/h1-3,6-8,13H,4-5H2
InChIKeyXQDXHSWPOQYHAR-UHFFFAOYSA-N
XLogP4.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-[bromo(thiophen-3-yl)methyl]-3,4-dihydro-2H-chromene
CID 61098210
6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61096293
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-thiophen-3-ylmethanamine
CID 43482049
6-[bromo-(4-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63438944
7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63438185
(R)-2,3-dihydro-1-benzofuran-5-yl(thiophen-3-yl)methanamine
CID 171222054
6-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dihydro-1,4-benzodioxine
CID 103310700
6-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,3-dihydro-1,4-benzodioxine
CID 79660200
3-[bromo-(4-fluoro-3-methylphenyl)methyl]thiophene
CID 79746992
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-3-ylethanol
CID 65149672
6-[chloro(thiophen-3-yl)methyl]-3,4-dihydro-2H-chromene
CID 61084871
6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine
CID 61098299

Frequently Asked Questions

What is the IUPAC name of 6-[bromo(thiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[bromo(thiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 61097900) is 6-[bromo(thiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[bromo(thiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[bromo(thiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine is BrC(c1ccsc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-[bromo(thiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is XQDXHSWPOQYHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2S/c14-13(10-3-6-17-8-10)9-1-2-11-12(7-9)16-5-4-15-11/h1-3,6-8,13H,4-5H2.
What are the key properties of 6-[bromo(thiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-[bromo(thiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 311.20 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo(thiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 61097900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).