ethyl 2-[[methylsulfanyl(phenyl)methylidene]amino]acetate

C12H15NO2S — CID 11806671

IUPACethyl 2-[[methylsulfanyl(phenyl)methylidene]amino]acetate
SMILESCCOC(=O)C/N=C(\SC)c1ccccc1
InChIInChI=1S/C12H15NO2S/c1-3-15-11(14)9-13-12(16-2)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3/b13-12-
InChIKeyGLQBMBVKHAUQEG-SEYXRHQNSA-N
MW237.32 g/mol
LogP2.36
Rot. Bonds4

About ethyl 2-[[methylsulfanyl(phenyl)methylidene]amino]acetate

ethyl 2-[[methylsulfanyl(phenyl)methylidene]amino]acetate (PubChem CID 11806671) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is ethyl 2-[[methylsulfanyl(phenyl)methylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[methylsulfanyl(phenyl)methylidene]amino]acetate
PubChem CID11806671
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Nameethyl 2-[[methylsulfanyl(phenyl)methylidene]amino]acetate
SMILESCCOC(=O)C/N=C(\SC)c1ccccc1
InChIInChI=1S/C12H15NO2S/c1-3-15-11(14)9-13-12(16-2)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3/b13-12-
InChIKeyGLQBMBVKHAUQEG-SEYXRHQNSA-N
XLogP2.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 59967644
CID 59967644
ethyl 2-[bis(methylsulfanyl)methylideneamino]acetate
CID 10242231
ethyl 2-[[phenyl(phenyl)methylidene]amino]acetate
CID 102188968
diphenylmethanone;ethyl 2-diazenylacetate
CID 174411163
CID 6332799
CID 6332799
ethyl 4-nitroso-3-phenylpentanoate
CID 91897581
methyl N-benzoylbenzenecarboximidothioate
CID 134892296
ethyl 2-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]acetate
CID 135441648
ethyl 2-[[[3-amino-4-methoxy-2-[(Z)-4,4,4-trifluorobut-1-enyl]phenyl]-methylsulfanylmethylidene]amino]acetate
CID 143744518
ethyl (Z)-3-phenylpent-3-enoate
CID 134988020
CID 158970570
CID 158970570
ethyl 2-[[(E)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]acetate
CID 134923099

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[methylsulfanyl(phenyl)methylidene]amino]acetate?
The IUPAC name of ethyl 2-[[methylsulfanyl(phenyl)methylidene]amino]acetate (CID 11806671) is ethyl 2-[[methylsulfanyl(phenyl)methylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[methylsulfanyl(phenyl)methylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[methylsulfanyl(phenyl)methylidene]amino]acetate is CCOC(=O)C/N=C(\SC)c1ccccc1.
What is the InChIKey of ethyl 2-[[methylsulfanyl(phenyl)methylidene]amino]acetate?
The InChIKey is GLQBMBVKHAUQEG-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-3-15-11(14)9-13-12(16-2)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3/b13-12-.
What are the key properties of ethyl 2-[[methylsulfanyl(phenyl)methylidene]amino]acetate?
ethyl 2-[[methylsulfanyl(phenyl)methylidene]amino]acetate has a molecular weight of 237.32 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[methylsulfanyl(phenyl)methylidene]amino]acetate is sourced from PubChem (CID 11806671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).