ethyl 2-imino-5-phenyl-1,3-oxathiolane-4-carboxylate

C12H13NO3S — CID 585137

IUPACethyl 2-imino-5-phenyl-1,3-oxathiolane-4-carboxylate
SMILES[H]/N=C1/OC(c2ccccc2)C(C(=O)OCC)S1
InChIInChI=1S/C12H13NO3S/c1-2-15-11(14)10-9(16-12(13)17-10)8-6-4-3-5-7-8/h3-7,9-10,13H,2H2,1H3/b13-12-
InChIKeySJLRDEVCMDULHG-SEYXRHQNSA-N
MW251.31 g/mol
LogP2.36
Rot. Bonds3

About ethyl 2-imino-5-phenyl-1,3-oxathiolane-4-carboxylate

ethyl 2-imino-5-phenyl-1,3-oxathiolane-4-carboxylate (PubChem CID 585137) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is ethyl 2-imino-5-phenyl-1,3-oxathiolane-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-imino-5-phenyl-1,3-oxathiolane-4-carboxylate
PubChem CID585137
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Nameethyl 2-imino-5-phenyl-1,3-oxathiolane-4-carboxylate
SMILES[H]/N=C1/OC(c2ccccc2)C(C(=O)OCC)S1
InChIInChI=1S/C12H13NO3S/c1-2-15-11(14)10-9(16-12(13)17-10)8-6-4-3-5-7-8/h3-7,9-10,13H,2H2,1H3/b13-12-
InChIKeySJLRDEVCMDULHG-SEYXRHQNSA-N
XLogP2.36
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,4R,5R)-5-benzoyl-2-imino-4-phenylthiolane-3-carboxylate
CID 6959903
ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate
CID 124672191
ethyl 4-acetyl-5-methyl-3-phenyl-2,3-dihydrofuran-2-carboxylate
CID 102486020
ethyl 3,6-diphenyl-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 13122708
ethyl (2R,3S)-5-oxo-2-phenyloxolane-3-carboxylate
CID 14399422
ethyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate
CID 101262822
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl 3-benzhydryl-2-oxo-5-phenyl-1,3-oxazolidine-4-carboxylate
CID 18474979
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907
ethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate
CID 15835903
ethyl 6-phenyl-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate
CID 5295663
ethyl (4R,5S)-2-methoxy-2-methyl-5-phenyl-1,3-dioxolane-4-carboxylate
CID 10563681

Frequently Asked Questions

What is the IUPAC name of ethyl 2-imino-5-phenyl-1,3-oxathiolane-4-carboxylate?
The IUPAC name of ethyl 2-imino-5-phenyl-1,3-oxathiolane-4-carboxylate (CID 585137) is ethyl 2-imino-5-phenyl-1,3-oxathiolane-4-carboxylate.
What is the SMILES notation for ethyl 2-imino-5-phenyl-1,3-oxathiolane-4-carboxylate?
The canonical SMILES for ethyl 2-imino-5-phenyl-1,3-oxathiolane-4-carboxylate is [H]/N=C1/OC(c2ccccc2)C(C(=O)OCC)S1.
What is the InChIKey of ethyl 2-imino-5-phenyl-1,3-oxathiolane-4-carboxylate?
The InChIKey is SJLRDEVCMDULHG-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-2-15-11(14)10-9(16-12(13)17-10)8-6-4-3-5-7-8/h3-7,9-10,13H,2H2,1H3/b13-12-.
What are the key properties of ethyl 2-imino-5-phenyl-1,3-oxathiolane-4-carboxylate?
ethyl 2-imino-5-phenyl-1,3-oxathiolane-4-carboxylate has a molecular weight of 251.31 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-imino-5-phenyl-1,3-oxathiolane-4-carboxylate is sourced from PubChem (CID 585137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).