ethyl (2E)-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]iminoacetate

C13H17NO3S — CID 162402165

IUPACethyl (2E)-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]iminoacetate
SMILESCCOC(=O)/C=N/[S@](=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C13H17NO3S/c1-5-17-12(15)8-14-18(16)13-10(3)6-9(2)7-11(13)4/h6-8H,5H2,1-4H3/b14-8+/t18-/m1/s1
InChIKeyOUMNTVUUJPMNPJ-ODHXBGJQSA-N
MW267.35 g/mol
LogP2.27
Rot. Bonds4

About ethyl (2E)-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]iminoacetate

ethyl (2E)-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]iminoacetate (PubChem CID 162402165) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is ethyl (2E)-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]iminoacetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]iminoacetate
PubChem CID162402165
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Nameethyl (2E)-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]iminoacetate
SMILESCCOC(=O)/C=N/[S@](=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C13H17NO3S/c1-5-17-12(15)8-14-18(16)13-10(3)6-9(2)7-11(13)4/h6-8H,5H2,1-4H3/b14-8+/t18-/m1/s1
InChIKeyOUMNTVUUJPMNPJ-ODHXBGJQSA-N
XLogP2.27
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]hydrazinylidene]acetate
CID 177044461
ethyl (R)-2,4,6-trimethylbenzenesulfinate
CID 175883354
ethyl 2-phenyliminoacetate
CID 7095267
ethyl 2-sulfonylacetate
CID 54560673
ethyl 2-ethyl-3,5-dimethylbenzoate
CID 152572312
ethyl 2,2-bis(2,4,6-trimethylphenyl)acetate
CID 134847476
ethyl (2E)-2-(4-methylphenyl)sulfonyliminoacetate
CID 10923109
ethyl (2,4,6-trimethylphenyl)sulfanylformate
CID 117035888
lithium ethyl 3-[(1R)-1-(2,4,6-trimethylphenyl)ethoxy]prop-2-enoate
CID 134973705
1,3,5-trimethyl-2-[(R)-methylsulfinyl]benzene
CID 14433886
ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate
CID 169481204
ethyl N-(2,4,6-trimethylphenoxy)carbamate
CID 102307292

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]iminoacetate?
The IUPAC name of ethyl (2E)-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]iminoacetate (CID 162402165) is ethyl (2E)-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]iminoacetate.
What is the SMILES notation for ethyl (2E)-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]iminoacetate?
The canonical SMILES for ethyl (2E)-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]iminoacetate is CCOC(=O)/C=N/[S@](=O)c1c(C)cc(C)cc1C.
What is the InChIKey of ethyl (2E)-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]iminoacetate?
The InChIKey is OUMNTVUUJPMNPJ-ODHXBGJQSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-5-17-12(15)8-14-18(16)13-10(3)6-9(2)7-11(13)4/h6-8H,5H2,1-4H3/b14-8+/t18-/m1/s1.
What are the key properties of ethyl (2E)-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]iminoacetate?
ethyl (2E)-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]iminoacetate has a molecular weight of 267.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]iminoacetate is sourced from PubChem (CID 162402165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).