S-(5-methyl-1H-imidazol-2-yl) ethanethioate

C6H8N2OS — CID 24837922

IUPACS-(5-methyl-1H-imidazol-2-yl) ethanethioate
SMILESCC(=O)Sc1ncc(C)[nH]1
InChIInChI=1S/C6H8N2OS/c1-4-3-7-6(8-4)10-5(2)9/h3H,1-2H3,(H,7,8)
InChIKeyKCBZGKZLJOOKTG-UHFFFAOYSA-N
MW156.21 g/mol
LogP1.36
Rot. Bonds1

About S-(5-methyl-1H-imidazol-2-yl) ethanethioate

S-(5-methyl-1H-imidazol-2-yl) ethanethioate (PubChem CID 24837922) has the molecular formula C6H8N2OS and a molecular weight of 156.21 g/mol. Its IUPAC name is S-(5-methyl-1H-imidazol-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(5-methyl-1H-imidazol-2-yl) ethanethioate
PubChem CID24837922
Molecular FormulaC6H8N2OS
Molecular Weight156.21 g/mol
Exact Mass156.04
IUPAC NameS-(5-methyl-1H-imidazol-2-yl) ethanethioate
SMILESCC(=O)Sc1ncc(C)[nH]1
InChIInChI=1S/C6H8N2OS/c1-4-3-7-6(8-4)10-5(2)9/h3H,1-2H3,(H,7,8)
InChIKeyKCBZGKZLJOOKTG-UHFFFAOYSA-N
XLogP1.36
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-(5-methyl-1H-imidazol-2-yl) ethanethioate 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 S-(5-methyl-1H-imidazol-2-yl) ethanethioate?
The IUPAC name of S-(5-methyl-1H-imidazol-2-yl) ethanethioate (CID 24837922) is S-(5-methyl-1H-imidazol-2-yl) ethanethioate.
What is the SMILES notation for S-(5-methyl-1H-imidazol-2-yl) ethanethioate?
The canonical SMILES for S-(5-methyl-1H-imidazol-2-yl) ethanethioate is CC(=O)Sc1ncc(C)[nH]1.
What is the InChIKey of S-(5-methyl-1H-imidazol-2-yl) ethanethioate?
The InChIKey is KCBZGKZLJOOKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2OS/c1-4-3-7-6(8-4)10-5(2)9/h3H,1-2H3,(H,7,8).
What are the key properties of S-(5-methyl-1H-imidazol-2-yl) ethanethioate?
S-(5-methyl-1H-imidazol-2-yl) ethanethioate has a molecular weight of 156.21 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-methyl-1H-imidazol-2-yl) ethanethioate is sourced from PubChem (CID 24837922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).