3-ethyl-3-methyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one

C12H18N2OS — CID 14211054

IUPAC3-ethyl-3-methyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one
SMILESCCC1(C)C(=O)SCC1Cc1cncn1C
InChIInChI=1S/C12H18N2OS/c1-4-12(2)9(7-16-11(12)15)5-10-6-13-8-14(10)3/h6,8-9H,4-5,7H2,1-3H3
InChIKeyPXFISGUPSYAFPW-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.27
Rot. Bonds3

About 3-ethyl-3-methyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one

3-ethyl-3-methyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one (PubChem CID 14211054) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-ethyl-3-methyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one.

Molecular Properties

Compound Name3-ethyl-3-methyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one
PubChem CID14211054
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name3-ethyl-3-methyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one
SMILESCCC1(C)C(=O)SCC1Cc1cncn1C
InChIInChI=1S/C12H18N2OS/c1-4-12(2)9(7-16-11(12)15)5-10-6-13-8-14(10)3/h6,8-9H,4-5,7H2,1-3H3
InChIKeyPXFISGUPSYAFPW-UHFFFAOYSA-N
XLogP2.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethyl-3-methyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one 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 3-ethyl-3-methyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one?
The IUPAC name of 3-ethyl-3-methyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one (CID 14211054) is 3-ethyl-3-methyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one.
What is the SMILES notation for 3-ethyl-3-methyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one?
The canonical SMILES for 3-ethyl-3-methyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one is CCC1(C)C(=O)SCC1Cc1cncn1C.
What is the InChIKey of 3-ethyl-3-methyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one?
The InChIKey is PXFISGUPSYAFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-4-12(2)9(7-16-11(12)15)5-10-6-13-8-14(10)3/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of 3-ethyl-3-methyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one?
3-ethyl-3-methyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one has a molecular weight of 238.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one is sourced from PubChem (CID 14211054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).