2-methylpropyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide

C9H17BrN2O2S — CID 175370764

IUPAC2-methylpropyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide
SMILESBr.CC(C)COC(=O)C(S)N1C=NCC1
InChIInChI=1S/C9H16N2O2S.BrH/c1-7(2)5-13-9(12)8(14)11-4-3-10-6-11;/h6-8,14H,3-5H2,1-2H3;1H
InChIKeySUSYWIBMONSENR-UHFFFAOYSA-N
MW297.22 g/mol
LogP1.36
Rot. Bonds4

About 2-methylpropyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide

2-methylpropyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide (PubChem CID 175370764) has the molecular formula C9H17BrN2O2S and a molecular weight of 297.22 g/mol. Its IUPAC name is 2-methylpropyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide.

Molecular Properties

Compound Name2-methylpropyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide
PubChem CID175370764
Molecular FormulaC9H17BrN2O2S
Molecular Weight297.22 g/mol
Exact Mass296.02
IUPAC Name2-methylpropyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide
SMILESBr.CC(C)COC(=O)C(S)N1C=NCC1
InChIInChI=1S/C9H16N2O2S.BrH/c1-7(2)5-13-9(12)8(14)11-4-3-10-6-11;/h6-8,14H,3-5H2,1-2H3;1H
InChIKeySUSYWIBMONSENR-UHFFFAOYSA-N
XLogP1.36
TPSA41.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-methylpropyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide 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-methylpropyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide?
The IUPAC name of 2-methylpropyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide (CID 175370764) is 2-methylpropyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide.
What is the SMILES notation for 2-methylpropyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide?
The canonical SMILES for 2-methylpropyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide is Br.CC(C)COC(=O)C(S)N1C=NCC1.
What is the InChIKey of 2-methylpropyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide?
The InChIKey is SUSYWIBMONSENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S.BrH/c1-7(2)5-13-9(12)8(14)11-4-3-10-6-11;/h6-8,14H,3-5H2,1-2H3;1H.
What are the key properties of 2-methylpropyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide?
2-methylpropyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide has a molecular weight of 297.22 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide is sourced from PubChem (CID 175370764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).