ethyl (2E)-2-(2-methylimino-1,3,4-thiadiazinan-5-ylidene)acetate

C8H13N3O2S — CID 143748017

IUPACethyl (2E)-2-(2-methylimino-1,3,4-thiadiazinan-5-ylidene)acetate
SMILESCCOC(=O)/C=C1\CS/C(=N\C)NN1
InChIInChI=1S/C8H13N3O2S/c1-3-13-7(12)4-6-5-14-8(9-2)11-10-6/h4,10H,3,5H2,1-2H3,(H,9,11)/b6-4+
InChIKeyJKPPOXQMPUVBBD-GQCTYLIASA-N
MW215.28 g/mol
LogP0.26
Rot. Bonds2

About ethyl (2E)-2-(2-methylimino-1,3,4-thiadiazinan-5-ylidene)acetate

ethyl (2E)-2-(2-methylimino-1,3,4-thiadiazinan-5-ylidene)acetate (PubChem CID 143748017) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is ethyl (2E)-2-(2-methylimino-1,3,4-thiadiazinan-5-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(2-methylimino-1,3,4-thiadiazinan-5-ylidene)acetate
PubChem CID143748017
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Nameethyl (2E)-2-(2-methylimino-1,3,4-thiadiazinan-5-ylidene)acetate
SMILESCCOC(=O)/C=C1\CS/C(=N\C)NN1
InChIInChI=1S/C8H13N3O2S/c1-3-13-7(12)4-6-5-14-8(9-2)11-10-6/h4,10H,3,5H2,1-2H3,(H,9,11)/b6-4+
InChIKeyJKPPOXQMPUVBBD-GQCTYLIASA-N
XLogP0.26
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-(1,1-dihydroxythietan-3-ylidene)acetate
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CID 137163257

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(2-methylimino-1,3,4-thiadiazinan-5-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(2-methylimino-1,3,4-thiadiazinan-5-ylidene)acetate (CID 143748017) is ethyl (2E)-2-(2-methylimino-1,3,4-thiadiazinan-5-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(2-methylimino-1,3,4-thiadiazinan-5-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(2-methylimino-1,3,4-thiadiazinan-5-ylidene)acetate is CCOC(=O)/C=C1\CS/C(=N\C)NN1.
What is the InChIKey of ethyl (2E)-2-(2-methylimino-1,3,4-thiadiazinan-5-ylidene)acetate?
The InChIKey is JKPPOXQMPUVBBD-GQCTYLIASA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-3-13-7(12)4-6-5-14-8(9-2)11-10-6/h4,10H,3,5H2,1-2H3,(H,9,11)/b6-4+.
What are the key properties of ethyl (2E)-2-(2-methylimino-1,3,4-thiadiazinan-5-ylidene)acetate?
ethyl (2E)-2-(2-methylimino-1,3,4-thiadiazinan-5-ylidene)acetate has a molecular weight of 215.28 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2-methylimino-1,3,4-thiadiazinan-5-ylidene)acetate is sourced from PubChem (CID 143748017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).