dimethyl (E)-2-ethanimidoylsulfanylbut-2-enedioate

C8H11NO4S — CID 15906226

IUPACdimethyl (E)-2-ethanimidoylsulfanylbut-2-enedioate
SMILES[H]/N=C(\C)S/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C8H11NO4S/c1-5(9)14-6(8(11)13-3)4-7(10)12-2/h4,9H,1-3H3/b6-4+,9-5+
InChIKeyOYJUTQJKTBSTSK-REZHQCRGSA-N
MW217.25 g/mol
LogP0.95
Rot. Bonds3

About dimethyl (E)-2-ethanimidoylsulfanylbut-2-enedioate

dimethyl (E)-2-ethanimidoylsulfanylbut-2-enedioate (PubChem CID 15906226) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is dimethyl (E)-2-ethanimidoylsulfanylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-ethanimidoylsulfanylbut-2-enedioate
PubChem CID15906226
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Namedimethyl (E)-2-ethanimidoylsulfanylbut-2-enedioate
SMILES[H]/N=C(\C)S/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C8H11NO4S/c1-5(9)14-6(8(11)13-3)4-7(10)12-2/h4,9H,1-3H3/b6-4+,9-5+
InChIKeyOYJUTQJKTBSTSK-REZHQCRGSA-N
XLogP0.95
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (E)-2-ethanimidoylsulfanylbut-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (Z)-2-methylsulfanylbut-2-enedioate
CID 13115070
dimethyl 2-methylbut-2-enedioate
CID 12045
[(Z)-4-imino-5-methoxy-5-oxopent-2-en-2-yl]oxidanium
CID 163985727
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
dimethyl 2-phenylsulfanylbut-2-enedioate
CID 15490675
dimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate
CID 24808866
dimethyl (E)-2-(4-bromophenyl)sulfanylbut-2-enedioate
CID 134340625
methyl 3-hydroxybut-2-enoate
CID 54691070
dimethyl 2-chlorobut-2-enedioate
CID 29567
dimethyl (Z)-2-[(E)-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]sulfanylbut-2-enedioate
CID 139214759
dimethyl 2-(4-chloro-2,5-dimethylphenyl)sulfanylbut-2-enedioate
CID 2826077
dimethyl 2-trimethylsilylbut-2-enedioate
CID 74006532

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-ethanimidoylsulfanylbut-2-enedioate?
The IUPAC name of dimethyl (E)-2-ethanimidoylsulfanylbut-2-enedioate (CID 15906226) is dimethyl (E)-2-ethanimidoylsulfanylbut-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-ethanimidoylsulfanylbut-2-enedioate?
The canonical SMILES for dimethyl (E)-2-ethanimidoylsulfanylbut-2-enedioate is [H]/N=C(\C)S/C(=C/C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-ethanimidoylsulfanylbut-2-enedioate?
The InChIKey is OYJUTQJKTBSTSK-REZHQCRGSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-5(9)14-6(8(11)13-3)4-7(10)12-2/h4,9H,1-3H3/b6-4+,9-5+.
What are the key properties of dimethyl (E)-2-ethanimidoylsulfanylbut-2-enedioate?
dimethyl (E)-2-ethanimidoylsulfanylbut-2-enedioate has a molecular weight of 217.25 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-ethanimidoylsulfanylbut-2-enedioate is sourced from PubChem (CID 15906226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).