2-bromo-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzonitrile

C16H11BrFNS — CID 107536878

IUPAC2-bromo-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Sc2ccc3c(c2)CCC3)c(F)c1Br
InChIInChI=1S/C16H11BrFNS/c17-15-12(9-19)5-7-14(16(15)18)20-13-6-4-10-2-1-3-11(10)8-13/h4-8H,1-3H2
InChIKeyREIHAWCTOSHHET-UHFFFAOYSA-N
MW348.24 g/mol
LogP5.10
Rot. Bonds2

About 2-bromo-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzonitrile

2-bromo-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzonitrile (PubChem CID 107536878) has the molecular formula C16H11BrFNS and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-bromo-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzonitrile
PubChem CID107536878
Molecular FormulaC16H11BrFNS
Molecular Weight348.24 g/mol
Exact Mass346.98
IUPAC Name2-bromo-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Sc2ccc3c(c2)CCC3)c(F)c1Br
InChIInChI=1S/C16H11BrFNS/c17-15-12(9-19)5-7-14(16(15)18)20-13-6-4-10-2-1-3-11(10)8-13/h4-8H,1-3H2
InChIKeyREIHAWCTOSHHET-UHFFFAOYSA-N
XLogP5.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.24
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-fluorobenzonitrile
CID 107536942
2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile
CID 107539547
4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)benzonitrile
CID 82123165
4-bromo-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)aniline
CID 65342711
2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
CID 107536848
2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile
CID 107537520
2-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-5-fluorophenyl]ethanamine
CID 63820160
2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile
CID 107536877
4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-bromo-3-fluorobenzonitrile
CID 107539612
2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzoic acid
CID 83207426
N-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine
CID 63808332
4-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)benzonitrile
CID 114905048

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzonitrile (CID 107536878) is 2-bromo-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzonitrile is N#Cc1ccc(Sc2ccc3c(c2)CCC3)c(F)c1Br.
What is the InChIKey of 2-bromo-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzonitrile?
The InChIKey is REIHAWCTOSHHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNS/c17-15-12(9-19)5-7-14(16(15)18)20-13-6-4-10-2-1-3-11(10)8-13/h4-8H,1-3H2.
What are the key properties of 2-bromo-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzonitrile?
2-bromo-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzonitrile has a molecular weight of 348.24 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzonitrile is sourced from PubChem (CID 107536878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).