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

C15H9BrFNO2S — CID 107536942

IUPAC2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Sc2ccc3c(c2)OCCO3)c(F)c1Br
InChIInChI=1S/C15H9BrFNO2S/c16-14-9(8-18)1-4-13(15(14)17)21-10-2-3-11-12(7-10)20-6-5-19-11/h1-4,7H,5-6H2
InChIKeyUKBDHXQCLCVTSZ-UHFFFAOYSA-N
MW366.21 g/mol
LogP4.38
Rot. Bonds2

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

2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-fluorobenzonitrile (PubChem CID 107536942) has the molecular formula C15H9BrFNO2S and a molecular weight of 366.21 g/mol. Its IUPAC name is 2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-fluorobenzonitrile
PubChem CID107536942
Molecular FormulaC15H9BrFNO2S
Molecular Weight366.21 g/mol
Exact Mass364.95
IUPAC Name2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Sc2ccc3c(c2)OCCO3)c(F)c1Br
InChIInChI=1S/C15H9BrFNO2S/c16-14-9(8-18)1-4-13(15(14)17)21-10-2-3-11-12(7-10)20-6-5-19-11/h1-4,7H,5-6H2
InChIKeyUKBDHXQCLCVTSZ-UHFFFAOYSA-N
XLogP4.38
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzonitrile
CID 107536878
4-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)benzonitrile
CID 114905048
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile
CID 107931011
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzonitrile
CID 115478412
2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile
CID 107539547
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478265
3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478273
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carbonitrile
CID 71651554
(1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478530
2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
CID 107536848
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-difluorobenzonitrile
CID 107933278
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline
CID 115478283

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-fluorobenzonitrile (CID 107536942) is 2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-fluorobenzonitrile is N#Cc1ccc(Sc2ccc3c(c2)OCCO3)c(F)c1Br.
What is the InChIKey of 2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-fluorobenzonitrile?
The InChIKey is UKBDHXQCLCVTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFNO2S/c16-14-9(8-18)1-4-13(15(14)17)21-10-2-3-11-12(7-10)20-6-5-19-11/h1-4,7H,5-6H2.
What are the key properties of 2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-fluorobenzonitrile?
2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-fluorobenzonitrile has a molecular weight of 366.21 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-fluorobenzonitrile is sourced from PubChem (CID 107536942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).