cesium;(2-carboxyphenoxy)methanethioate;ethyl 2-acetamidoacetate

C14H16CsNO7S — CID 144552936

IUPACcesium;(2-carboxyphenoxy)methanethioate;ethyl 2-acetamidoacetate
SMILESCCOC(=O)CNC(C)=O.O=C([S-])Oc1ccccc1C(=O)O.[Cs+]
InChIInChI=1S/C8H6O4S.C6H11NO3.Cs/c9-7(10)5-3-1-2-4-6(5)12-8(11)13;1-3-10-6(9)4-7-5(2)8;/h1-4H,(H,9,10)(H,11,13);3-4H2,1-2H3,(H,7,8);/q;;+1/p-1
InChIKeyJLSGLPVYZLNOPD-UHFFFAOYSA-M
MW475.25 g/mol
LogP-1.88
Rot. Bonds5

About cesium;(2-carboxyphenoxy)methanethioate;ethyl 2-acetamidoacetate

cesium;(2-carboxyphenoxy)methanethioate;ethyl 2-acetamidoacetate (PubChem CID 144552936) has the molecular formula C14H16CsNO7S and a molecular weight of 475.25 g/mol. Its IUPAC name is cesium;(2-carboxyphenoxy)methanethioate;ethyl 2-acetamidoacetate.

Molecular Properties

Compound Namecesium;(2-carboxyphenoxy)methanethioate;ethyl 2-acetamidoacetate
PubChem CID144552936
Molecular FormulaC14H16CsNO7S
Molecular Weight475.25 g/mol
Exact Mass474.97
IUPAC Namecesium;(2-carboxyphenoxy)methanethioate;ethyl 2-acetamidoacetate
SMILESCCOC(=O)CNC(C)=O.O=C([S-])Oc1ccccc1C(=O)O.[Cs+]
InChIInChI=1S/C8H6O4S.C6H11NO3.Cs/c9-7(10)5-3-1-2-4-6(5)12-8(11)13;1-3-10-6(9)4-7-5(2)8;/h1-4H,(H,9,10)(H,11,13);3-4H2,1-2H3,(H,7,8);/q;;+1/p-1
InChIKeyJLSGLPVYZLNOPD-UHFFFAOYSA-M
XLogP-1.88
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.25
LogP ≤ 5-1.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-ene;ethyl 2-acetamidoacetate;(2-methylsulfanylcarbonylphenyl) 2-hydroxybenzoate
CID 144553122
2-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 1302464
ethyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 4056517
2-[2-(ethylamino)acetyl]oxybenzoic acid;hydrochloride
CID 175170820
2-(2-ethoxyacetyl)oxybenzoic acid
CID 163885904
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
(2-ethoxy-2-oxoethyl) 2-acetamidoacetate
CID 4227127
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
ethyl butanoate;phthalic acid
CID 175043682
ethyl 2-(1-phenylethenylamino)acetate
CID 142204564
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106

Frequently Asked Questions

What is the IUPAC name of cesium;(2-carboxyphenoxy)methanethioate;ethyl 2-acetamidoacetate?
The IUPAC name of cesium;(2-carboxyphenoxy)methanethioate;ethyl 2-acetamidoacetate (CID 144552936) is cesium;(2-carboxyphenoxy)methanethioate;ethyl 2-acetamidoacetate.
What is the SMILES notation for cesium;(2-carboxyphenoxy)methanethioate;ethyl 2-acetamidoacetate?
The canonical SMILES for cesium;(2-carboxyphenoxy)methanethioate;ethyl 2-acetamidoacetate is CCOC(=O)CNC(C)=O.O=C([S-])Oc1ccccc1C(=O)O.[Cs+].
What is the InChIKey of cesium;(2-carboxyphenoxy)methanethioate;ethyl 2-acetamidoacetate?
The InChIKey is JLSGLPVYZLNOPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6O4S.C6H11NO3.Cs/c9-7(10)5-3-1-2-4-6(5)12-8(11)13;1-3-10-6(9)4-7-5(2)8;/h1-4H,(H,9,10)(H,11,13);3-4H2,1-2H3,(H,7,8);/q;;+1/p-1.
What are the key properties of cesium;(2-carboxyphenoxy)methanethioate;ethyl 2-acetamidoacetate?
cesium;(2-carboxyphenoxy)methanethioate;ethyl 2-acetamidoacetate has a molecular weight of 475.25 g/mol, XLogP of -1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;(2-carboxyphenoxy)methanethioate;ethyl 2-acetamidoacetate is sourced from PubChem (CID 144552936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).