2-(1-methylimidazol-2-yl)sulfanyl-1-phenylethanone

C12H12N2OS — CID 721210

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-1-phenylethanone
SMILESCn1ccnc1SCC(=O)c1ccccc1
InChIInChI=1S/C12H12N2OS/c1-14-8-7-13-12(14)16-9-11(15)10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyHLWDVRIELKWZTQ-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.40
Rot. Bonds4

About 2-(1-methylimidazol-2-yl)sulfanyl-1-phenylethanone

2-(1-methylimidazol-2-yl)sulfanyl-1-phenylethanone (PubChem CID 721210) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-1-phenylethanone
PubChem CID721210
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-1-phenylethanone
SMILESCn1ccnc1SCC(=O)c1ccccc1
InChIInChI=1S/C12H12N2OS/c1-14-8-7-13-12(14)16-9-11(15)10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyHLWDVRIELKWZTQ-UHFFFAOYSA-N
XLogP2.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1-methylimidazol-2-yl)sulfanyl-1-phenylethanone 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-(1-methylimidazol-2-yl)sulfanyl-1-phenylethanone?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-1-phenylethanone (CID 721210) is 2-(1-methylimidazol-2-yl)sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-1-phenylethanone?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-1-phenylethanone is Cn1ccnc1SCC(=O)c1ccccc1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-1-phenylethanone?
The InChIKey is HLWDVRIELKWZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-14-8-7-13-12(14)16-9-11(15)10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-1-phenylethanone?
2-(1-methylimidazol-2-yl)sulfanyl-1-phenylethanone has a molecular weight of 232.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanyl-1-phenylethanone is sourced from PubChem (CID 721210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).