2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile

C13H11N3S — CID 60722997

IUPAC2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1ccnc(SCc2ccccc2C#N)n1
InChIInChI=1S/C13H11N3S/c1-10-6-7-15-13(16-10)17-9-12-5-3-2-4-11(12)8-14/h2-7H,9H2,1H3
InChIKeyAIJGVZKZQZLUCV-UHFFFAOYSA-N
MW241.32 g/mol
LogP2.95
Rot. Bonds3

About 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile

2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 60722997) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
PubChem CID60722997
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1ccnc(SCc2ccccc2C#N)n1
InChIInChI=1S/C13H11N3S/c1-10-6-7-15-13(16-10)17-9-12-5-3-2-4-11(12)8-14/h2-7H,9H2,1H3
InChIKeyAIJGVZKZQZLUCV-UHFFFAOYSA-N
XLogP2.95
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile (CID 60722997) is 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile is Cc1ccnc(SCc2ccccc2C#N)n1.
What is the InChIKey of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is AIJGVZKZQZLUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c1-10-6-7-15-13(16-10)17-9-12-5-3-2-4-11(12)8-14/h2-7H,9H2,1H3.
What are the key properties of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile?
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 241.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 60722997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).