5-bromo-2-butylsulfanylbenzonitrile

C11H12BrNS — CID 69049333

IUPAC5-bromo-2-butylsulfanylbenzonitrile
SMILESCCCCSc1ccc(Br)cc1C#N
InChIInChI=1S/C11H12BrNS/c1-2-3-6-14-11-5-4-10(12)7-9(11)8-13/h4-5,7H,2-3,6H2,1H3
InChIKeyDDFJPQYZRDFHQH-UHFFFAOYSA-N
MW270.19 g/mol
LogP4.21
Rot. Bonds4

About 5-bromo-2-butylsulfanylbenzonitrile

5-bromo-2-butylsulfanylbenzonitrile (PubChem CID 69049333) has the molecular formula C11H12BrNS and a molecular weight of 270.19 g/mol. Its IUPAC name is 5-bromo-2-butylsulfanylbenzonitrile.

Molecular Properties

Compound Name5-bromo-2-butylsulfanylbenzonitrile
PubChem CID69049333
Molecular FormulaC11H12BrNS
Molecular Weight270.19 g/mol
Exact Mass268.99
IUPAC Name5-bromo-2-butylsulfanylbenzonitrile
SMILESCCCCSc1ccc(Br)cc1C#N
InChIInChI=1S/C11H12BrNS/c1-2-3-6-14-11-5-4-10(12)7-9(11)8-13/h4-5,7H,2-3,6H2,1H3
InChIKeyDDFJPQYZRDFHQH-UHFFFAOYSA-N
XLogP4.21
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.19
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butylsulfanylbenzonitrile?
The IUPAC name of 5-bromo-2-butylsulfanylbenzonitrile (CID 69049333) is 5-bromo-2-butylsulfanylbenzonitrile.
What is the SMILES notation for 5-bromo-2-butylsulfanylbenzonitrile?
The canonical SMILES for 5-bromo-2-butylsulfanylbenzonitrile is CCCCSc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-butylsulfanylbenzonitrile?
The InChIKey is DDFJPQYZRDFHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNS/c1-2-3-6-14-11-5-4-10(12)7-9(11)8-13/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 5-bromo-2-butylsulfanylbenzonitrile?
5-bromo-2-butylsulfanylbenzonitrile has a molecular weight of 270.19 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butylsulfanylbenzonitrile is sourced from PubChem (CID 69049333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).