3-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine

C14H12BrNO2S — CID 113318600

IUPAC3-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine
SMILESBrc1cccnc1Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H12BrNO2S/c15-11-3-1-6-16-14(11)19-10-4-5-12-13(9-10)18-8-2-7-17-12/h1,3-6,9H,2,7-8H2
InChIKeyVUFOGARKCRKGND-UHFFFAOYSA-N
MW338.23 g/mol
LogP4.16
Rot. Bonds2

About 3-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine

3-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine (PubChem CID 113318600) has the molecular formula C14H12BrNO2S and a molecular weight of 338.23 g/mol. Its IUPAC name is 3-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine.

Molecular Properties

Compound Name3-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine
PubChem CID113318600
Molecular FormulaC14H12BrNO2S
Molecular Weight338.23 g/mol
Exact Mass336.98
IUPAC Name3-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine
SMILESBrc1cccnc1Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H12BrNO2S/c15-11-3-1-6-16-14(11)19-10-4-5-12-13(9-10)18-8-2-7-17-12/h1,3-6,9H,2,7-8H2
InChIKeyVUFOGARKCRKGND-UHFFFAOYSA-N
XLogP4.16
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine
CID 113318405
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carbonitrile
CID 71651554
5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one
CID 114791347
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpyrimidin-2-amine
CID 115480572
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
4-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)benzonitrile
CID 114905048
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine
CID 103744166
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 24658003
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyridine-3-carboxamide
CID 24658151
4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyrimidine
CID 115478629
5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridin-3-amine
CID 115478291

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine?
The IUPAC name of 3-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine (CID 113318600) is 3-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine.
What is the SMILES notation for 3-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine?
The canonical SMILES for 3-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine is Brc1cccnc1Sc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine?
The InChIKey is VUFOGARKCRKGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2S/c15-11-3-1-6-16-14(11)19-10-4-5-12-13(9-10)18-8-2-7-17-12/h1,3-6,9H,2,7-8H2.
What are the key properties of 3-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine?
3-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine has a molecular weight of 338.23 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine is sourced from PubChem (CID 113318600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).