ethyl 2-imino-2-phenylsulfanylacetate

C10H11NO2S — CID 110191456

IUPACethyl 2-imino-2-phenylsulfanylacetate
SMILES[H]/N=C(/Sc1ccccc1)C(=O)OCC
InChIInChI=1S/C10H11NO2S/c1-2-13-10(12)9(11)14-8-6-4-3-5-7-8/h3-7,11H,2H2,1H3/b11-9+
InChIKeyYEORFACIJGJUPS-PKNBQFBNSA-N
MW209.27 g/mol
LogP2.32
Rot. Bonds2

About ethyl 2-imino-2-phenylsulfanylacetate

ethyl 2-imino-2-phenylsulfanylacetate (PubChem CID 110191456) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is ethyl 2-imino-2-phenylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-imino-2-phenylsulfanylacetate
PubChem CID110191456
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Nameethyl 2-imino-2-phenylsulfanylacetate
SMILES[H]/N=C(/Sc1ccccc1)C(=O)OCC
InChIInChI=1S/C10H11NO2S/c1-2-13-10(12)9(11)14-8-6-4-3-5-7-8/h3-7,11H,2H2,1H3/b11-9+
InChIKeyYEORFACIJGJUPS-PKNBQFBNSA-N
XLogP2.32
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.32
H-Bond Donors ≤ 51
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
Ethyl 3-phenylthiopropionate
CID 320403
(Phenylthio)acetic acid, propyl ester
CID 177292
Ethyl 2-(benzenesulfonyl)-2-diazoacetate
CID 4299393
beta-Phenylthioethyl acetate
CID 4148467
Ethyl 3-phenylsulfanylprop-2-ynoate
CID 12741378
Ethyl 2-(phenylsulfanyl)propanoate
CID 4059370
1-Phenylsulfanylethyl acetate
CID 13683894
[Cyano(phenylsulfanyl)methyl] acetate
CID 13068873
(1-Ethoxy-2-phenylsulfanylethylidene)azanium
CID 135039457
Ethyl 2-fluoro-2-phenylsulfanylpropanoate
CID 10421303
(R,S)-2-Phenylsulfanyl-propionic acid ethyl ester
CID 12544067

Frequently Asked Questions

What is the IUPAC name of ethyl 2-imino-2-phenylsulfanylacetate?
The IUPAC name of ethyl 2-imino-2-phenylsulfanylacetate (CID 110191456) is ethyl 2-imino-2-phenylsulfanylacetate.
What is the SMILES notation for ethyl 2-imino-2-phenylsulfanylacetate?
The canonical SMILES for ethyl 2-imino-2-phenylsulfanylacetate is [H]/N=C(/Sc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-imino-2-phenylsulfanylacetate?
The InChIKey is YEORFACIJGJUPS-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-2-13-10(12)9(11)14-8-6-4-3-5-7-8/h3-7,11H,2H2,1H3/b11-9+.
What are the key properties of ethyl 2-imino-2-phenylsulfanylacetate?
ethyl 2-imino-2-phenylsulfanylacetate has a molecular weight of 209.27 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-imino-2-phenylsulfanylacetate is sourced from PubChem (CID 110191456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).