propan-2-yl 3-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]propanoate

C11H18N2O2S — CID 166402293

IUPACpropan-2-yl 3-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]propanoate
SMILESCCc1cnc(SCCC(=O)OC(C)C)[nH]1
InChIInChI=1S/C11H18N2O2S/c1-4-9-7-12-11(13-9)16-6-5-10(14)15-8(2)3/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyQAPPMLGQLSNCIL-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.41
Rot. Bonds6

About propan-2-yl 3-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]propanoate

propan-2-yl 3-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]propanoate (PubChem CID 166402293) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is propan-2-yl 3-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]propanoate
PubChem CID166402293
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Namepropan-2-yl 3-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]propanoate
SMILESCCc1cnc(SCCC(=O)OC(C)C)[nH]1
InChIInChI=1S/C11H18N2O2S/c1-4-9-7-12-11(13-9)16-6-5-10(14)15-8(2)3/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyQAPPMLGQLSNCIL-UHFFFAOYSA-N
XLogP2.41
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 3-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]propanoate 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 propan-2-yl 3-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]propanoate?
The IUPAC name of propan-2-yl 3-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]propanoate (CID 166402293) is propan-2-yl 3-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for propan-2-yl 3-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for propan-2-yl 3-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]propanoate is CCc1cnc(SCCC(=O)OC(C)C)[nH]1.
What is the InChIKey of propan-2-yl 3-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]propanoate?
The InChIKey is QAPPMLGQLSNCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-9-7-12-11(13-9)16-6-5-10(14)15-8(2)3/h7-8H,4-6H2,1-3H3,(H,12,13).
What are the key properties of propan-2-yl 3-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]propanoate?
propan-2-yl 3-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]propanoate has a molecular weight of 242.34 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 166402293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).