5-ethynyl-4-methyl-2-methylsulfanylpyrimidine

C8H8N2S — CID 10749545

IUPAC5-ethynyl-4-methyl-2-methylsulfanylpyrimidine
SMILESC#Cc1cnc(SC)nc1C
InChIInChI=1S/C8H8N2S/c1-4-7-5-9-8(11-3)10-6(7)2/h1,5H,2-3H3
InChIKeyGYJOHVCVVOARBQ-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.49
Rot. Bonds1

About 5-ethynyl-4-methyl-2-methylsulfanylpyrimidine

5-ethynyl-4-methyl-2-methylsulfanylpyrimidine (PubChem CID 10749545) has the molecular formula C8H8N2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 5-ethynyl-4-methyl-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name5-ethynyl-4-methyl-2-methylsulfanylpyrimidine
PubChem CID10749545
Molecular FormulaC8H8N2S
Molecular Weight164.23 g/mol
Exact Mass164.04
IUPAC Name5-ethynyl-4-methyl-2-methylsulfanylpyrimidine
SMILESC#Cc1cnc(SC)nc1C
InChIInChI=1S/C8H8N2S/c1-4-7-5-9-8(11-3)10-6(7)2/h1,5H,2-3H3
InChIKeyGYJOHVCVVOARBQ-UHFFFAOYSA-N
XLogP1.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-4-methyl-2-methylsulfanylpyrimidine?
The IUPAC name of 5-ethynyl-4-methyl-2-methylsulfanylpyrimidine (CID 10749545) is 5-ethynyl-4-methyl-2-methylsulfanylpyrimidine.
What is the SMILES notation for 5-ethynyl-4-methyl-2-methylsulfanylpyrimidine?
The canonical SMILES for 5-ethynyl-4-methyl-2-methylsulfanylpyrimidine is C#Cc1cnc(SC)nc1C.
What is the InChIKey of 5-ethynyl-4-methyl-2-methylsulfanylpyrimidine?
The InChIKey is GYJOHVCVVOARBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S/c1-4-7-5-9-8(11-3)10-6(7)2/h1,5H,2-3H3.
What are the key properties of 5-ethynyl-4-methyl-2-methylsulfanylpyrimidine?
5-ethynyl-4-methyl-2-methylsulfanylpyrimidine has a molecular weight of 164.23 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-4-methyl-2-methylsulfanylpyrimidine is sourced from PubChem (CID 10749545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).