ethyl 5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate;hydrochloride

C11H19ClN2O4S — CID 128962618

IUPACethyl 5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)SCC1CC(CC)(C(=O)OCC)C(=O)O1
InChIInChI=1S/C11H18N2O4S.ClH/c1-3-11(8(14)16-4-2)5-7(17-9(11)15)6-18-10(12)13;/h7H,3-6H2,1-2H3,(H3,12,13);1H
InChIKeyOIONSWFTFRPAOC-UHFFFAOYSA-N
MW310.80 g/mol
LogP1.31
Rot. Bonds5

About ethyl 5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate;hydrochloride

ethyl 5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate;hydrochloride (PubChem CID 128962618) has the molecular formula C11H19ClN2O4S and a molecular weight of 310.80 g/mol. Its IUPAC name is ethyl 5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate;hydrochloride
PubChem CID128962618
Molecular FormulaC11H19ClN2O4S
Molecular Weight310.80 g/mol
Exact Mass310.08
IUPAC Nameethyl 5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)SCC1CC(CC)(C(=O)OCC)C(=O)O1
InChIInChI=1S/C11H18N2O4S.ClH/c1-3-11(8(14)16-4-2)5-7(17-9(11)15)6-18-10(12)13;/h7H,3-6H2,1-2H3,(H3,12,13);1H
InChIKeyOIONSWFTFRPAOC-UHFFFAOYSA-N
XLogP1.31
TPSA102.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R,5R)-5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate
CID 6339316
ethyl (3R,5R)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate
CID 672539
ethyl 5-methyl-2-oxo-3-propyloxolane-3-carboxylate
CID 3637605
[(2R,4S)-5-oxo-4-propyloxolan-2-yl]methyl carbamimidothioate
CID 6339332
ethyl 3-butyl-2-oxo-5-[(2,2,2-trichloroacetyl)oxymethyl]oxolane-3-carboxylate
CID 23265257
ethyl 5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate
CID 3125315
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl 3-[3-(2-carbamoylhydrazinyl)but-2-enyl]-5-methyl-2-oxooxolane-3-carboxylate
CID 5098254
ethyl tetracyclo[3.3.1.03,9.07,9]nonane-1-carboxylate
CID 143605587
ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 129438708
(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl carbamimidothioate;hydrobromide
CID 3056806

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate;hydrochloride (CID 128962618) is ethyl 5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate;hydrochloride is Cl.[H]/N=C(\N)SCC1CC(CC)(C(=O)OCC)C(=O)O1.
What is the InChIKey of ethyl 5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate;hydrochloride?
The InChIKey is OIONSWFTFRPAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S.ClH/c1-3-11(8(14)16-4-2)5-7(17-9(11)15)6-18-10(12)13;/h7H,3-6H2,1-2H3,(H3,12,13);1H.
What are the key properties of ethyl 5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate;hydrochloride?
ethyl 5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate;hydrochloride has a molecular weight of 310.80 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate;hydrochloride is sourced from PubChem (CID 128962618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).