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

C7H13ClN2O2S — CID 19240308

IUPACethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride
SMILESCCOC(=O)CSC1=NCCN1.Cl
InChIInChI=1S/C7H12N2O2S.ClH/c1-2-11-6(10)5-12-7-8-3-4-9-7;/h2-5H2,1H3,(H,8,9);1H
InChIKeyGNUOUPXAULLGBW-UHFFFAOYSA-N
MW224.71 g/mol
LogP0.66
Rot. Bonds3

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

ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride (PubChem CID 19240308) has the molecular formula C7H13ClN2O2S and a molecular weight of 224.71 g/mol. Its IUPAC name is ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride
PubChem CID19240308
Molecular FormulaC7H13ClN2O2S
Molecular Weight224.71 g/mol
Exact Mass224.04
IUPAC Nameethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride
SMILESCCOC(=O)CSC1=NCCN1.Cl
InChIInChI=1S/C7H12N2O2S.ClH/c1-2-11-6(10)5-12-7-8-3-4-9-7;/h2-5H2,1H3,(H,8,9);1H
InChIKeyGNUOUPXAULLGBW-UHFFFAOYSA-N
XLogP0.66
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.71
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride?
The IUPAC name of ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride (CID 19240308) is ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride.
What is the SMILES notation for ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride?
The canonical SMILES for ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride is CCOC(=O)CSC1=NCCN1.Cl.
What is the InChIKey of ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride?
The InChIKey is GNUOUPXAULLGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S.ClH/c1-2-11-6(10)5-12-7-8-3-4-9-7;/h2-5H2,1H3,(H,8,9);1H.
What are the key properties of ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride?
ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride has a molecular weight of 224.71 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride is sourced from PubChem (CID 19240308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).