2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile

C8H9N3OS — CID 7748123

IUPAC2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile
SMILESCSc1nc(C)cc(=O)n1CC#N
InChIInChI=1S/C8H9N3OS/c1-6-5-7(12)11(4-3-9)8(10-6)13-2/h5H,4H2,1-2H3
InChIKeyVDYSFILGFNJXTR-UHFFFAOYSA-N
MW195.25 g/mol
LogP0.80
Rot. Bonds2

About 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile

2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile (PubChem CID 7748123) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile
PubChem CID7748123
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Name2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile
SMILESCSc1nc(C)cc(=O)n1CC#N
InChIInChI=1S/C8H9N3OS/c1-6-5-7(12)11(4-3-9)8(10-6)13-2/h5H,4H2,1-2H3
InChIKeyVDYSFILGFNJXTR-UHFFFAOYSA-N
XLogP0.80
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile?
The IUPAC name of 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile (CID 7748123) is 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile?
The canonical SMILES for 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile is CSc1nc(C)cc(=O)n1CC#N.
What is the InChIKey of 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile?
The InChIKey is VDYSFILGFNJXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c1-6-5-7(12)11(4-3-9)8(10-6)13-2/h5H,4H2,1-2H3.
What are the key properties of 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile?
2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile has a molecular weight of 195.25 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile is sourced from PubChem (CID 7748123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).