butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride

C9H17ClN2O2S — CID 19240309

IUPACbutyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride
SMILESCCCCOC(=O)CSC1=NCCN1.Cl
InChIInChI=1S/C9H16N2O2S.ClH/c1-2-3-6-13-8(12)7-14-9-10-4-5-11-9;/h2-7H2,1H3,(H,10,11);1H
InChIKeyWXDSBIXELKSRIY-UHFFFAOYSA-N
MW252.77 g/mol
LogP1.44
Rot. Bonds5

About butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride

butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride (PubChem CID 19240309) has the molecular formula C9H17ClN2O2S and a molecular weight of 252.77 g/mol. Its IUPAC name is butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride.

Molecular Properties

Compound Namebutyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride
PubChem CID19240309
Molecular FormulaC9H17ClN2O2S
Molecular Weight252.77 g/mol
Exact Mass252.07
IUPAC Namebutyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride
SMILESCCCCOC(=O)CSC1=NCCN1.Cl
InChIInChI=1S/C9H16N2O2S.ClH/c1-2-3-6-13-8(12)7-14-9-10-4-5-11-9;/h2-7H2,1H3,(H,10,11);1H
InChIKeyWXDSBIXELKSRIY-UHFFFAOYSA-N
XLogP1.44
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride 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 butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride?
The IUPAC name of butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride (CID 19240309) is butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride.
What is the SMILES notation for butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride?
The canonical SMILES for butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride is CCCCOC(=O)CSC1=NCCN1.Cl.
What is the InChIKey of butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride?
The InChIKey is WXDSBIXELKSRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S.ClH/c1-2-3-6-13-8(12)7-14-9-10-4-5-11-9;/h2-7H2,1H3,(H,10,11);1H.
What are the key properties of butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride?
butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride has a molecular weight of 252.77 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride is sourced from PubChem (CID 19240309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).