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

C16H12BrNO2S — CID 114905048

IUPAC4-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)benzonitrile
SMILESN#Cc1ccc(Br)cc1Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H12BrNO2S/c17-12-3-2-11(10-18)16(8-12)21-13-4-5-14-15(9-13)20-7-1-6-19-14/h2-5,8-9H,1,6-7H2
InChIKeyFDSJKBZVIQEVID-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.63
Rot. Bonds2

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

4-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)benzonitrile (PubChem CID 114905048) has the molecular formula C16H12BrNO2S and a molecular weight of 362.25 g/mol. Its IUPAC name is 4-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)benzonitrile
PubChem CID114905048
Molecular FormulaC16H12BrNO2S
Molecular Weight362.25 g/mol
Exact Mass360.98
IUPAC Name4-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)benzonitrile
SMILESN#Cc1ccc(Br)cc1Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H12BrNO2S/c17-12-3-2-11(10-18)16(8-12)21-13-4-5-14-15(9-13)20-7-1-6-19-14/h2-5,8-9H,1,6-7H2
InChIKeyFDSJKBZVIQEVID-UHFFFAOYSA-N
XLogP4.63
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzonitrile
CID 115478412
2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-fluorobenzonitrile
CID 107536942
4-bromo-2-(4-hydroxyphenyl)sulfanylbenzonitrile
CID 114906905
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478265
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile
CID 107931011
1-[4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanone
CID 82954033
4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
CID 114905007
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carbonitrile
CID 71651554
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanenitrile
CID 113318553
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline
CID 115479688
3-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine
CID 113318600
3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478273

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)benzonitrile?
The IUPAC name of 4-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)benzonitrile (CID 114905048) is 4-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)benzonitrile.
What is the SMILES notation for 4-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)benzonitrile?
The canonical SMILES for 4-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)benzonitrile is N#Cc1ccc(Br)cc1Sc1ccc2c(c1)OCCCO2.
What is the InChIKey of 4-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)benzonitrile?
The InChIKey is FDSJKBZVIQEVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2S/c17-12-3-2-11(10-18)16(8-12)21-13-4-5-14-15(9-13)20-7-1-6-19-14/h2-5,8-9H,1,6-7H2.
What are the key properties of 4-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)benzonitrile?
4-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)benzonitrile has a molecular weight of 362.25 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)benzonitrile is sourced from PubChem (CID 114905048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).