5-(2-bromophenyl)sulfanylpentanenitrile

C11H12BrNS — CID 60693255

IUPAC5-(2-bromophenyl)sulfanylpentanenitrile
SMILESN#CCCCCSc1ccccc1Br
InChIInChI=1S/C11H12BrNS/c12-10-6-2-3-7-11(10)14-9-5-1-4-8-13/h2-3,6-7H,1,4-5,9H2
InChIKeySBLDGUWOEVOXKS-UHFFFAOYSA-N
MW270.19 g/mol
LogP4.24
Rot. Bonds5

About 5-(2-bromophenyl)sulfanylpentanenitrile

5-(2-bromophenyl)sulfanylpentanenitrile (PubChem CID 60693255) has the molecular formula C11H12BrNS and a molecular weight of 270.19 g/mol. Its IUPAC name is 5-(2-bromophenyl)sulfanylpentanenitrile.

Molecular Properties

Compound Name5-(2-bromophenyl)sulfanylpentanenitrile
PubChem CID60693255
Molecular FormulaC11H12BrNS
Molecular Weight270.19 g/mol
Exact Mass268.99
IUPAC Name5-(2-bromophenyl)sulfanylpentanenitrile
SMILESN#CCCCCSc1ccccc1Br
InChIInChI=1S/C11H12BrNS/c12-10-6-2-3-7-11(10)14-9-5-1-4-8-13/h2-3,6-7H,1,4-5,9H2
InChIKeySBLDGUWOEVOXKS-UHFFFAOYSA-N
XLogP4.24
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.19
LogP ≤ 54.24
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-(2-bromophenyl)sulfanylpentanenitrile?
The IUPAC name of 5-(2-bromophenyl)sulfanylpentanenitrile (CID 60693255) is 5-(2-bromophenyl)sulfanylpentanenitrile.
What is the SMILES notation for 5-(2-bromophenyl)sulfanylpentanenitrile?
The canonical SMILES for 5-(2-bromophenyl)sulfanylpentanenitrile is N#CCCCCSc1ccccc1Br.
What is the InChIKey of 5-(2-bromophenyl)sulfanylpentanenitrile?
The InChIKey is SBLDGUWOEVOXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNS/c12-10-6-2-3-7-11(10)14-9-5-1-4-8-13/h2-3,6-7H,1,4-5,9H2.
What are the key properties of 5-(2-bromophenyl)sulfanylpentanenitrile?
5-(2-bromophenyl)sulfanylpentanenitrile has a molecular weight of 270.19 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)sulfanylpentanenitrile is sourced from PubChem (CID 60693255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).