ethyl 2-phenylsulfanylethanimidate;hydrochloride

C10H14ClNOS — CID 71342769

IUPACethyl 2-phenylsulfanylethanimidate;hydrochloride
SMILESCl.[H]/N=C(/CSc1ccccc1)OCC
InChIInChI=1S/C10H13NOS.ClH/c1-2-12-10(11)8-13-9-6-4-3-5-7-9;/h3-7,11H,2,8H2,1H3;1H/b11-10-;
InChIKeyCMIBPGAMLBTGER-GMFCBQQYSA-N
MW231.75 g/mol
LogP3.21
Rot. Bonds4

About ethyl 2-phenylsulfanylethanimidate;hydrochloride

ethyl 2-phenylsulfanylethanimidate;hydrochloride (PubChem CID 71342769) has the molecular formula C10H14ClNOS and a molecular weight of 231.75 g/mol. Its IUPAC name is ethyl 2-phenylsulfanylethanimidate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-phenylsulfanylethanimidate;hydrochloride
PubChem CID71342769
Molecular FormulaC10H14ClNOS
Molecular Weight231.75 g/mol
Exact Mass231.05
IUPAC Nameethyl 2-phenylsulfanylethanimidate;hydrochloride
SMILESCl.[H]/N=C(/CSc1ccccc1)OCC
InChIInChI=1S/C10H13NOS.ClH/c1-2-12-10(11)8-13-9-6-4-3-5-7-9;/h3-7,11H,2,8H2,1H3;1H/b11-10-;
InChIKeyCMIBPGAMLBTGER-GMFCBQQYSA-N
XLogP3.21
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-phenylsulfanylethanimidate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(2-fluorophenyl)ethanimidate;hydrochloride
CID 19906262
diethyl 2-(2-phenylsulfanylacetyl)propanedioate
CID 65143774
ethyl 3-phenoxypropanimidate
CID 55267889
ethyl 2-propylsulfanylethanimidate
CID 65128997
ethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate
CID 121015373
ethylsulfanylbenzene;dihydrochloride
CID 18353835
ethyl 3-(pyridin-2-ylmethoxy)propanimidate;dihydrochloride
CID 20505253
ethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride
CID 70566768
ethoxycarbonyl 2-(benzenesulfonyl)ethanimidate;hydrochloride
CID 174455565
benzyl 2-[(2-ethoxy-2-iminoethyl)amino]acetate
CID 170231683
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride
CID 160619856

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenylsulfanylethanimidate;hydrochloride?
The IUPAC name of ethyl 2-phenylsulfanylethanimidate;hydrochloride (CID 71342769) is ethyl 2-phenylsulfanylethanimidate;hydrochloride.
What is the SMILES notation for ethyl 2-phenylsulfanylethanimidate;hydrochloride?
The canonical SMILES for ethyl 2-phenylsulfanylethanimidate;hydrochloride is Cl.[H]/N=C(/CSc1ccccc1)OCC.
What is the InChIKey of ethyl 2-phenylsulfanylethanimidate;hydrochloride?
The InChIKey is CMIBPGAMLBTGER-GMFCBQQYSA-N. The full InChI is InChI=1S/C10H13NOS.ClH/c1-2-12-10(11)8-13-9-6-4-3-5-7-9;/h3-7,11H,2,8H2,1H3;1H/b11-10-;.
What are the key properties of ethyl 2-phenylsulfanylethanimidate;hydrochloride?
ethyl 2-phenylsulfanylethanimidate;hydrochloride has a molecular weight of 231.75 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenylsulfanylethanimidate;hydrochloride is sourced from PubChem (CID 71342769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).