2-(4-methylpyrimidin-2-yl)sulfanylacetonitrile

C7H7N3S — CID 15938135

IUPAC2-(4-methylpyrimidin-2-yl)sulfanylacetonitrile
SMILESCc1ccnc(SCC#N)n1
InChIInChI=1S/C7H7N3S/c1-6-2-4-9-7(10-6)11-5-3-8/h2,4H,5H2,1H3
InChIKeyXBQWOCKMPYJLKT-UHFFFAOYSA-N
MW165.22 g/mol
LogP1.40
Rot. Bonds2

About 2-(4-methylpyrimidin-2-yl)sulfanylacetonitrile

2-(4-methylpyrimidin-2-yl)sulfanylacetonitrile (PubChem CID 15938135) has the molecular formula C7H7N3S and a molecular weight of 165.22 g/mol. Its IUPAC name is 2-(4-methylpyrimidin-2-yl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(4-methylpyrimidin-2-yl)sulfanylacetonitrile
PubChem CID15938135
Molecular FormulaC7H7N3S
Molecular Weight165.22 g/mol
Exact Mass165.04
IUPAC Name2-(4-methylpyrimidin-2-yl)sulfanylacetonitrile
SMILESCc1ccnc(SCC#N)n1
InChIInChI=1S/C7H7N3S/c1-6-2-4-9-7(10-6)11-5-3-8/h2,4H,5H2,1H3
InChIKeyXBQWOCKMPYJLKT-UHFFFAOYSA-N
XLogP1.40
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 51.40
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)sulfanylacetonitrile?
The IUPAC name of 2-(4-methylpyrimidin-2-yl)sulfanylacetonitrile (CID 15938135) is 2-(4-methylpyrimidin-2-yl)sulfanylacetonitrile.
What is the SMILES notation for 2-(4-methylpyrimidin-2-yl)sulfanylacetonitrile?
The canonical SMILES for 2-(4-methylpyrimidin-2-yl)sulfanylacetonitrile is Cc1ccnc(SCC#N)n1.
What is the InChIKey of 2-(4-methylpyrimidin-2-yl)sulfanylacetonitrile?
The InChIKey is XBQWOCKMPYJLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3S/c1-6-2-4-9-7(10-6)11-5-3-8/h2,4H,5H2,1H3.
What are the key properties of 2-(4-methylpyrimidin-2-yl)sulfanylacetonitrile?
2-(4-methylpyrimidin-2-yl)sulfanylacetonitrile has a molecular weight of 165.22 g/mol, XLogP of 1.40, 2 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)sulfanylacetonitrile is sourced from PubChem (CID 15938135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).