ethyl (E)-3-methoxy-2-(methylaminosulfanyl)but-2-enoate

C8H15NO3S — CID 166860358

IUPACethyl (E)-3-methoxy-2-(methylaminosulfanyl)but-2-enoate
SMILESCCOC(=O)/C(SNC)=C(/C)OC
InChIInChI=1S/C8H15NO3S/c1-5-12-8(10)7(13-9-3)6(2)11-4/h9H,5H2,1-4H3/b7-6+
InChIKeyOIHBQWBDJVTGIJ-VOTSOKGWSA-N
MW205.28 g/mol
LogP1.29
Rot. Bonds5

About ethyl (E)-3-methoxy-2-(methylaminosulfanyl)but-2-enoate

ethyl (E)-3-methoxy-2-(methylaminosulfanyl)but-2-enoate (PubChem CID 166860358) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is ethyl (E)-3-methoxy-2-(methylaminosulfanyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-methoxy-2-(methylaminosulfanyl)but-2-enoate
PubChem CID166860358
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Nameethyl (E)-3-methoxy-2-(methylaminosulfanyl)but-2-enoate
SMILESCCOC(=O)/C(SNC)=C(/C)OC
InChIInChI=1S/C8H15NO3S/c1-5-12-8(10)7(13-9-3)6(2)11-4/h9H,5H2,1-4H3/b7-6+
InChIKeyOIHBQWBDJVTGIJ-VOTSOKGWSA-N
XLogP1.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-methoxy-2-(methylaminosulfanyl)but-2-enoate?
The IUPAC name of ethyl (E)-3-methoxy-2-(methylaminosulfanyl)but-2-enoate (CID 166860358) is ethyl (E)-3-methoxy-2-(methylaminosulfanyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-methoxy-2-(methylaminosulfanyl)but-2-enoate?
The canonical SMILES for ethyl (E)-3-methoxy-2-(methylaminosulfanyl)but-2-enoate is CCOC(=O)/C(SNC)=C(/C)OC.
What is the InChIKey of ethyl (E)-3-methoxy-2-(methylaminosulfanyl)but-2-enoate?
The InChIKey is OIHBQWBDJVTGIJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-5-12-8(10)7(13-9-3)6(2)11-4/h9H,5H2,1-4H3/b7-6+.
What are the key properties of ethyl (E)-3-methoxy-2-(methylaminosulfanyl)but-2-enoate?
ethyl (E)-3-methoxy-2-(methylaminosulfanyl)but-2-enoate has a molecular weight of 205.28 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-methoxy-2-(methylaminosulfanyl)but-2-enoate is sourced from PubChem (CID 166860358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).