6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine

C15H13BrO2S — CID 78906295

IUPAC6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine
SMILESBrc1ccccc1CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13BrO2S/c16-13-4-2-1-3-11(13)10-19-12-5-6-14-15(9-12)18-8-7-17-14/h1-6,9H,7-8,10H2
InChIKeyLAKSHDKKFNNCRF-UHFFFAOYSA-N
MW337.24 g/mol
LogP4.51
Rot. Bonds3

About 6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine

6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 78906295) has the molecular formula C15H13BrO2S and a molecular weight of 337.24 g/mol. Its IUPAC name is 6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID78906295
Molecular FormulaC15H13BrO2S
Molecular Weight337.24 g/mol
Exact Mass335.98
IUPAC Name6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine
SMILESBrc1ccccc1CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13BrO2S/c16-13-4-2-1-3-11(13)10-19-12-5-6-14-15(9-12)18-8-7-17-14/h1-6,9H,7-8,10H2
InChIKeyLAKSHDKKFNNCRF-UHFFFAOYSA-N
XLogP4.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid
CID 115478827
2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine
CID 78918860
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-methylpyridin-2-amine
CID 115478990
2-(2-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 2606732
4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
CID 43299353
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 115479221
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-4-fluoroaniline
CID 78985185
21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 58954439
3-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine
CID 113318405
[2-(2-bromophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hydrazine
CID 105215012
6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine
CID 115478209
[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid
CID 115478828

Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine (CID 78906295) is 6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine is Brc1ccccc1CSc1ccc2c(c1)OCCO2.
What is the InChIKey of 6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is LAKSHDKKFNNCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO2S/c16-13-4-2-1-3-11(13)10-19-12-5-6-14-15(9-12)18-8-7-17-14/h1-6,9H,7-8,10H2.
What are the key properties of 6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine?
6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 337.24 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 78906295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).