2-bromo-4-(4-chlorobutan-2-ylsulfanyl)benzonitrile

C11H11BrClNS — CID 107280477

IUPAC2-bromo-4-(4-chlorobutan-2-ylsulfanyl)benzonitrile
SMILESCC(CCCl)Sc1ccc(C#N)c(Br)c1
InChIInChI=1S/C11H11BrClNS/c1-8(4-5-13)15-10-3-2-9(7-14)11(12)6-10/h2-3,6,8H,4-5H2,1H3
InChIKeyIGCHISURVPUUPL-UHFFFAOYSA-N
MW304.64 g/mol
LogP4.43
Rot. Bonds4

About 2-bromo-4-(4-chlorobutan-2-ylsulfanyl)benzonitrile

2-bromo-4-(4-chlorobutan-2-ylsulfanyl)benzonitrile (PubChem CID 107280477) has the molecular formula C11H11BrClNS and a molecular weight of 304.64 g/mol. Its IUPAC name is 2-bromo-4-(4-chlorobutan-2-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(4-chlorobutan-2-ylsulfanyl)benzonitrile
PubChem CID107280477
Molecular FormulaC11H11BrClNS
Molecular Weight304.64 g/mol
Exact Mass302.95
IUPAC Name2-bromo-4-(4-chlorobutan-2-ylsulfanyl)benzonitrile
SMILESCC(CCCl)Sc1ccc(C#N)c(Br)c1
InChIInChI=1S/C11H11BrClNS/c1-8(4-5-13)15-10-3-2-9(7-14)11(12)6-10/h2-3,6,8H,4-5H2,1H3
InChIKeyIGCHISURVPUUPL-UHFFFAOYSA-N
XLogP4.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.64
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorobutan-2-ylsulfanyl)benzonitrile
CID 66135848
2-bromo-4-(2-methylbutylsulfanyl)benzonitrile
CID 107749358
2-bromo-4-(4-methylpentoxy)benzonitrile
CID 107276960
2-(4-chlorobutan-2-ylsulfanyl)quinoline-4-carbonitrile
CID 66138989
2-(4-chlorobutan-2-ylsulfanyl)pyridine-4-carbonitrile
CID 66136310
4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile
CID 66137883
3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid
CID 81273969
2-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 107279780
2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile
CID 107537520
2-(4-chlorobutan-2-ylsulfanyl)-6-methylpyrimidine-4-carbonitrile
CID 107552192
2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile
CID 107275971
2-bromo-4-(2,2-difluoroethoxy)benzonitrile
CID 107277090

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-chlorobutan-2-ylsulfanyl)benzonitrile?
The IUPAC name of 2-bromo-4-(4-chlorobutan-2-ylsulfanyl)benzonitrile (CID 107280477) is 2-bromo-4-(4-chlorobutan-2-ylsulfanyl)benzonitrile.
What is the SMILES notation for 2-bromo-4-(4-chlorobutan-2-ylsulfanyl)benzonitrile?
The canonical SMILES for 2-bromo-4-(4-chlorobutan-2-ylsulfanyl)benzonitrile is CC(CCCl)Sc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-(4-chlorobutan-2-ylsulfanyl)benzonitrile?
The InChIKey is IGCHISURVPUUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNS/c1-8(4-5-13)15-10-3-2-9(7-14)11(12)6-10/h2-3,6,8H,4-5H2,1H3.
What are the key properties of 2-bromo-4-(4-chlorobutan-2-ylsulfanyl)benzonitrile?
2-bromo-4-(4-chlorobutan-2-ylsulfanyl)benzonitrile has a molecular weight of 304.64 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-chlorobutan-2-ylsulfanyl)benzonitrile is sourced from PubChem (CID 107280477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).