3-(2-bromophenyl)sulfanylpentanenitrile

C11H12BrNS — CID 43368631

IUPAC3-(2-bromophenyl)sulfanylpentanenitrile
SMILESCCC(CC#N)Sc1ccccc1Br
InChIInChI=1S/C11H12BrNS/c1-2-9(7-8-13)14-11-6-4-3-5-10(11)12/h3-6,9H,2,7H2,1H3
InChIKeyIXUDQBAPZRVFTA-UHFFFAOYSA-N
MW270.19 g/mol
LogP4.23
Rot. Bonds4

About 3-(2-bromophenyl)sulfanylpentanenitrile

3-(2-bromophenyl)sulfanylpentanenitrile (PubChem CID 43368631) has the molecular formula C11H12BrNS and a molecular weight of 270.19 g/mol. Its IUPAC name is 3-(2-bromophenyl)sulfanylpentanenitrile.

Molecular Properties

Compound Name3-(2-bromophenyl)sulfanylpentanenitrile
PubChem CID43368631
Molecular FormulaC11H12BrNS
Molecular Weight270.19 g/mol
Exact Mass268.99
IUPAC Name3-(2-bromophenyl)sulfanylpentanenitrile
SMILESCCC(CC#N)Sc1ccccc1Br
InChIInChI=1S/C11H12BrNS/c1-2-9(7-8-13)14-11-6-4-3-5-10(11)12/h3-6,9H,2,7H2,1H3
InChIKeyIXUDQBAPZRVFTA-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)sulfanylpentanenitrile?
The IUPAC name of 3-(2-bromophenyl)sulfanylpentanenitrile (CID 43368631) is 3-(2-bromophenyl)sulfanylpentanenitrile.
What is the SMILES notation for 3-(2-bromophenyl)sulfanylpentanenitrile?
The canonical SMILES for 3-(2-bromophenyl)sulfanylpentanenitrile is CCC(CC#N)Sc1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)sulfanylpentanenitrile?
The InChIKey is IXUDQBAPZRVFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNS/c1-2-9(7-8-13)14-11-6-4-3-5-10(11)12/h3-6,9H,2,7H2,1H3.
What are the key properties of 3-(2-bromophenyl)sulfanylpentanenitrile?
3-(2-bromophenyl)sulfanylpentanenitrile has a molecular weight of 270.19 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)sulfanylpentanenitrile is sourced from PubChem (CID 43368631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).