2-but-3-ynylsulfanyl-5-methylpyrimidine

C9H10N2S — CID 63655847

IUPAC2-but-3-ynylsulfanyl-5-methylpyrimidine
SMILESC#CCCSc1ncc(C)cn1
InChIInChI=1S/C9H10N2S/c1-3-4-5-12-9-10-6-8(2)7-11-9/h1,6-7H,4-5H2,2H3
InChIKeyFROUWWTUPZAVJZ-UHFFFAOYSA-N
MW178.26 g/mol
LogP1.90
Rot. Bonds3

About 2-but-3-ynylsulfanyl-5-methylpyrimidine

2-but-3-ynylsulfanyl-5-methylpyrimidine (PubChem CID 63655847) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 2-but-3-ynylsulfanyl-5-methylpyrimidine.

Molecular Properties

Compound Name2-but-3-ynylsulfanyl-5-methylpyrimidine
PubChem CID63655847
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name2-but-3-ynylsulfanyl-5-methylpyrimidine
SMILESC#CCCSc1ncc(C)cn1
InChIInChI=1S/C9H10N2S/c1-3-4-5-12-9-10-6-8(2)7-11-9/h1,6-7H,4-5H2,2H3
InChIKeyFROUWWTUPZAVJZ-UHFFFAOYSA-N
XLogP1.90
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-but-3-ynylsulfanyl-5-methylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynylsulfanyl-5-methylpyrimidine?
The IUPAC name of 2-but-3-ynylsulfanyl-5-methylpyrimidine (CID 63655847) is 2-but-3-ynylsulfanyl-5-methylpyrimidine.
What is the SMILES notation for 2-but-3-ynylsulfanyl-5-methylpyrimidine?
The canonical SMILES for 2-but-3-ynylsulfanyl-5-methylpyrimidine is C#CCCSc1ncc(C)cn1.
What is the InChIKey of 2-but-3-ynylsulfanyl-5-methylpyrimidine?
The InChIKey is FROUWWTUPZAVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-3-4-5-12-9-10-6-8(2)7-11-9/h1,6-7H,4-5H2,2H3.
What are the key properties of 2-but-3-ynylsulfanyl-5-methylpyrimidine?
2-but-3-ynylsulfanyl-5-methylpyrimidine has a molecular weight of 178.26 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynylsulfanyl-5-methylpyrimidine is sourced from PubChem (CID 63655847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).