ethyl 2-methylimino-2-phenylsulfanylacetate

C11H13NO2S — CID 123622824

IUPACethyl 2-methylimino-2-phenylsulfanylacetate
SMILESCCOC(=O)/C(=N\C)Sc1ccccc1
InChIInChI=1S/C11H13NO2S/c1-3-14-11(13)10(12-2)15-9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/b12-10+
InChIKeyAXWJXXRYPGTZBJ-ZRDIBKRKSA-N
MW223.30 g/mol
LogP2.37
Rot. Bonds2

About ethyl 2-methylimino-2-phenylsulfanylacetate

ethyl 2-methylimino-2-phenylsulfanylacetate (PubChem CID 123622824) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is ethyl 2-methylimino-2-phenylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-methylimino-2-phenylsulfanylacetate
PubChem CID123622824
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Nameethyl 2-methylimino-2-phenylsulfanylacetate
SMILESCCOC(=O)/C(=N\C)Sc1ccccc1
InChIInChI=1S/C11H13NO2S/c1-3-14-11(13)10(12-2)15-9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/b12-10+
InChIKeyAXWJXXRYPGTZBJ-ZRDIBKRKSA-N
XLogP2.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.37
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

Acetic acid, (phenylthio)-, ethyl ester
CID 97312
(Phenylthio)acetic acid, propyl ester
CID 177292
Ethyl 2-(benzenesulfonyl)-2-diazoacetate
CID 4299393
beta-Phenylthioethyl acetate
CID 4148467
1-Phenylsulfanylethyl acetate
CID 13683894
[Cyano(phenylsulfanyl)methyl] acetate
CID 13068873
Ethyl 2-[[chloro(phenylsulfanyl)methylidene]amino]acetate
CID 15650990
Ethyl 2-[[(4-fluorophenyl)sulfanyl-methoxymethylidene]amino]acetate
CID 177538107
5-Chloro-6-methyl-3-phenylsulfanyl-1,4-oxazin-2-one
CID 11242231
2,2-Dimethyl-4-phenylsulfanyl-1,3-oxazol-5-one
CID 13350751
2-Acetyloxyethyl-methyl-phenylsulfanium
CID 58426242
ethyl 2-((1,2-13C2)cyclohexatrienylsulfanyl)acetate
CID 91430337

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylimino-2-phenylsulfanylacetate?
The IUPAC name of ethyl 2-methylimino-2-phenylsulfanylacetate (CID 123622824) is ethyl 2-methylimino-2-phenylsulfanylacetate.
What is the SMILES notation for ethyl 2-methylimino-2-phenylsulfanylacetate?
The canonical SMILES for ethyl 2-methylimino-2-phenylsulfanylacetate is CCOC(=O)/C(=N\C)Sc1ccccc1.
What is the InChIKey of ethyl 2-methylimino-2-phenylsulfanylacetate?
The InChIKey is AXWJXXRYPGTZBJ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-3-14-11(13)10(12-2)15-9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/b12-10+.
What are the key properties of ethyl 2-methylimino-2-phenylsulfanylacetate?
ethyl 2-methylimino-2-phenylsulfanylacetate has a molecular weight of 223.30 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylimino-2-phenylsulfanylacetate is sourced from PubChem (CID 123622824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).