2-bromo-5-fluoro-4-propylsulfanylbenzonitrile

C10H9BrFNS — CID 130543115

IUPAC2-bromo-5-fluoro-4-propylsulfanylbenzonitrile
SMILESCCCSc1cc(Br)c(C#N)cc1F
InChIInChI=1S/C10H9BrFNS/c1-2-3-14-10-5-8(11)7(6-13)4-9(10)12/h4-5H,2-3H2,1H3
InChIKeySHGINFPQZNXQOJ-UHFFFAOYSA-N
MW274.16 g/mol
LogP3.96
Rot. Bonds3

About 2-bromo-5-fluoro-4-propylsulfanylbenzonitrile

2-bromo-5-fluoro-4-propylsulfanylbenzonitrile (PubChem CID 130543115) has the molecular formula C10H9BrFNS and a molecular weight of 274.16 g/mol. Its IUPAC name is 2-bromo-5-fluoro-4-propylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-bromo-5-fluoro-4-propylsulfanylbenzonitrile
PubChem CID130543115
Molecular FormulaC10H9BrFNS
Molecular Weight274.16 g/mol
Exact Mass272.96
IUPAC Name2-bromo-5-fluoro-4-propylsulfanylbenzonitrile
SMILESCCCSc1cc(Br)c(C#N)cc1F
InChIInChI=1S/C10H9BrFNS/c1-2-3-14-10-5-8(11)7(6-13)4-9(10)12/h4-5H,2-3H2,1H3
InChIKeySHGINFPQZNXQOJ-UHFFFAOYSA-N
XLogP3.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-fluoro-4-(2-hydroxyethylsulfanyl)benzonitrile
CID 130543116
5-fluoro-2-methyl-4-propylsulfanylaniline
CID 130589847
4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane
CID 159531778
5-fluoro-2-methoxy-4-propylsulfanylaniline
CID 107260157
4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile
CID 101039808
4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile
CID 50901663
2,4,5-tribromobenzonitrile
CID 119003034
2-propylsulfanyl-4-[3-(trifluoromethyl)-2H-triazol-1-yl]benzonitrile
CID 22170956
(2R)-2-(5-bromo-4-cyano-2-fluoroanilino)-4-methylpentanamide
CID 67508329
5-[(1S)-1-aminobutyl]-2-bromobenzonitrile
CID 130673893
2,4-dibromo-5-methylbenzonitrile
CID 12580552
4-fluoro-5-methylbenzene-1,2-dicarbonitrile
CID 146962290

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-4-propylsulfanylbenzonitrile?
The IUPAC name of 2-bromo-5-fluoro-4-propylsulfanylbenzonitrile (CID 130543115) is 2-bromo-5-fluoro-4-propylsulfanylbenzonitrile.
What is the SMILES notation for 2-bromo-5-fluoro-4-propylsulfanylbenzonitrile?
The canonical SMILES for 2-bromo-5-fluoro-4-propylsulfanylbenzonitrile is CCCSc1cc(Br)c(C#N)cc1F.
What is the InChIKey of 2-bromo-5-fluoro-4-propylsulfanylbenzonitrile?
The InChIKey is SHGINFPQZNXQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNS/c1-2-3-14-10-5-8(11)7(6-13)4-9(10)12/h4-5H,2-3H2,1H3.
What are the key properties of 2-bromo-5-fluoro-4-propylsulfanylbenzonitrile?
2-bromo-5-fluoro-4-propylsulfanylbenzonitrile has a molecular weight of 274.16 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-4-propylsulfanylbenzonitrile is sourced from PubChem (CID 130543115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).