2-bromo-4-(2-methylbutylsulfanyl)benzonitrile

C12H14BrNS — CID 107749358

IUPAC2-bromo-4-(2-methylbutylsulfanyl)benzonitrile
SMILESCCC(C)CSc1ccc(C#N)c(Br)c1
InChIInChI=1S/C12H14BrNS/c1-3-9(2)8-15-11-5-4-10(7-14)12(13)6-11/h4-6,9H,3,8H2,1-2H3
InChIKeyPBGDFANTIIIGLE-UHFFFAOYSA-N
MW284.22 g/mol
LogP4.46
Rot. Bonds4

About 2-bromo-4-(2-methylbutylsulfanyl)benzonitrile

2-bromo-4-(2-methylbutylsulfanyl)benzonitrile (PubChem CID 107749358) has the molecular formula C12H14BrNS and a molecular weight of 284.22 g/mol. Its IUPAC name is 2-bromo-4-(2-methylbutylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2-methylbutylsulfanyl)benzonitrile
PubChem CID107749358
Molecular FormulaC12H14BrNS
Molecular Weight284.22 g/mol
Exact Mass283.00
IUPAC Name2-bromo-4-(2-methylbutylsulfanyl)benzonitrile
SMILESCCC(C)CSc1ccc(C#N)c(Br)c1
InChIInChI=1S/C12H14BrNS/c1-3-9(2)8-15-11-5-4-10(7-14)12(13)6-11/h4-6,9H,3,8H2,1-2H3
InChIKeyPBGDFANTIIIGLE-UHFFFAOYSA-N
XLogP4.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-(2-methylbutylsulfanyl)benzonitrile
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4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile
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2-bromo-4-butan-2-yloxybenzonitrile
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3-bromo-4-(2-methylbutylsulfanyl)aniline
CID 82841459
2-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 107279780
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CID 62105841
2-bromo-4-(2-ethylbutylamino)benzonitrile
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2-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-3-fluorobenzonitrile
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3-bromo-4-(3-chloro-2-methylpropyl)sulfanylbenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-methylbutylsulfanyl)benzonitrile?
The IUPAC name of 2-bromo-4-(2-methylbutylsulfanyl)benzonitrile (CID 107749358) is 2-bromo-4-(2-methylbutylsulfanyl)benzonitrile.
What is the SMILES notation for 2-bromo-4-(2-methylbutylsulfanyl)benzonitrile?
The canonical SMILES for 2-bromo-4-(2-methylbutylsulfanyl)benzonitrile is CCC(C)CSc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-(2-methylbutylsulfanyl)benzonitrile?
The InChIKey is PBGDFANTIIIGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNS/c1-3-9(2)8-15-11-5-4-10(7-14)12(13)6-11/h4-6,9H,3,8H2,1-2H3.
What are the key properties of 2-bromo-4-(2-methylbutylsulfanyl)benzonitrile?
2-bromo-4-(2-methylbutylsulfanyl)benzonitrile has a molecular weight of 284.22 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-methylbutylsulfanyl)benzonitrile is sourced from PubChem (CID 107749358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).