3-bromo-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile

C8H8BrN3S — CID 130770878

IUPAC3-bromo-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile
SMILESCSc1ccnc(C(C#N)CBr)n1
InChIInChI=1S/C8H8BrN3S/c1-13-7-2-3-11-8(12-7)6(4-9)5-10/h2-3,6H,4H2,1H3
InChIKeyUAZMGGGBUVNOLI-UHFFFAOYSA-N
MW258.14 g/mol
LogP2.20
Rot. Bonds3

About 3-bromo-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile

3-bromo-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile (PubChem CID 130770878) has the molecular formula C8H8BrN3S and a molecular weight of 258.14 g/mol. Its IUPAC name is 3-bromo-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile.

Molecular Properties

Compound Name3-bromo-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile
PubChem CID130770878
Molecular FormulaC8H8BrN3S
Molecular Weight258.14 g/mol
Exact Mass256.96
IUPAC Name3-bromo-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile
SMILESCSc1ccnc(C(C#N)CBr)n1
InChIInChI=1S/C8H8BrN3S/c1-13-7-2-3-11-8(12-7)6(4-9)5-10/h2-3,6H,4H2,1H3
InChIKeyUAZMGGGBUVNOLI-UHFFFAOYSA-N
XLogP2.20
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile?
The IUPAC name of 3-bromo-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile (CID 130770878) is 3-bromo-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile.
What is the SMILES notation for 3-bromo-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile?
The canonical SMILES for 3-bromo-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile is CSc1ccnc(C(C#N)CBr)n1.
What is the InChIKey of 3-bromo-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile?
The InChIKey is UAZMGGGBUVNOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3S/c1-13-7-2-3-11-8(12-7)6(4-9)5-10/h2-3,6H,4H2,1H3.
What are the key properties of 3-bromo-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile?
3-bromo-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile has a molecular weight of 258.14 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(4-methylsulfanylpyrimidin-2-yl)propanenitrile is sourced from PubChem (CID 130770878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).