methyl 4-(1H-imidazol-2-ylsulfanyl)butanoate

C8H12N2O2S — CID 13042254

IUPACmethyl 4-(1H-imidazol-2-ylsulfanyl)butanoate
SMILESCOC(=O)CCCSc1ncc[nH]1
InChIInChI=1S/C8H12N2O2S/c1-12-7(11)3-2-6-13-8-9-4-5-10-8/h4-5H,2-3,6H2,1H3,(H,9,10)
InChIKeyGRRJCRFTTRRDRL-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.46
Rot. Bonds5

About methyl 4-(1H-imidazol-2-ylsulfanyl)butanoate

methyl 4-(1H-imidazol-2-ylsulfanyl)butanoate (PubChem CID 13042254) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is methyl 4-(1H-imidazol-2-ylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(1H-imidazol-2-ylsulfanyl)butanoate
PubChem CID13042254
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Namemethyl 4-(1H-imidazol-2-ylsulfanyl)butanoate
SMILESCOC(=O)CCCSc1ncc[nH]1
InChIInChI=1S/C8H12N2O2S/c1-12-7(11)3-2-6-13-8-9-4-5-10-8/h4-5H,2-3,6H2,1H3,(H,9,10)
InChIKeyGRRJCRFTTRRDRL-UHFFFAOYSA-N
XLogP1.46
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-(1H-imidazol-2-ylsulfanyl)butanoate 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 methyl 4-(1H-imidazol-2-ylsulfanyl)butanoate?
The IUPAC name of methyl 4-(1H-imidazol-2-ylsulfanyl)butanoate (CID 13042254) is methyl 4-(1H-imidazol-2-ylsulfanyl)butanoate.
What is the SMILES notation for methyl 4-(1H-imidazol-2-ylsulfanyl)butanoate?
The canonical SMILES for methyl 4-(1H-imidazol-2-ylsulfanyl)butanoate is COC(=O)CCCSc1ncc[nH]1.
What is the InChIKey of methyl 4-(1H-imidazol-2-ylsulfanyl)butanoate?
The InChIKey is GRRJCRFTTRRDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-12-7(11)3-2-6-13-8-9-4-5-10-8/h4-5H,2-3,6H2,1H3,(H,9,10).
What are the key properties of methyl 4-(1H-imidazol-2-ylsulfanyl)butanoate?
methyl 4-(1H-imidazol-2-ylsulfanyl)butanoate has a molecular weight of 200.26 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1H-imidazol-2-ylsulfanyl)butanoate is sourced from PubChem (CID 13042254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).