3-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine

C13H10BrNO2S — CID 113318405

IUPAC3-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine
SMILESBrc1cccnc1Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H10BrNO2S/c14-10-2-1-5-15-13(10)18-9-3-4-11-12(8-9)17-7-6-16-11/h1-5,8H,6-7H2
InChIKeyVXFJTFMRRILLIX-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.77
Rot. Bonds2

About 3-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine

3-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine (PubChem CID 113318405) has the molecular formula C13H10BrNO2S and a molecular weight of 324.20 g/mol. Its IUPAC name is 3-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine.

Molecular Properties

Compound Name3-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine
PubChem CID113318405
Molecular FormulaC13H10BrNO2S
Molecular Weight324.20 g/mol
Exact Mass322.96
IUPAC Name3-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine
SMILESBrc1cccnc1Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H10BrNO2S/c14-10-2-1-5-15-13(10)18-9-3-4-11-12(8-9)17-7-6-16-11/h1-5,8H,6-7H2
InChIKeyVXFJTFMRRILLIX-UHFFFAOYSA-N
XLogP3.77
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine
CID 113318600
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carbonitrile
CID 71651554
6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine
CID 78906295
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-3-carboxamide
CID 39467392
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 24658003
5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridin-3-amine
CID 115478291
4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyrimidine
CID 115478629
3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478273
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyridine-3-carboxamide
CID 24658151
2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine
CID 78918860
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 24512592
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine
CID 115479565

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine?
The IUPAC name of 3-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine (CID 113318405) is 3-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine.
What is the SMILES notation for 3-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine?
The canonical SMILES for 3-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine is Brc1cccnc1Sc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine?
The InChIKey is VXFJTFMRRILLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2S/c14-10-2-1-5-15-13(10)18-9-3-4-11-12(8-9)17-7-6-16-11/h1-5,8H,6-7H2.
What are the key properties of 3-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine?
3-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine has a molecular weight of 324.20 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine is sourced from PubChem (CID 113318405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).