ethyl (2E)-2-cyano-2-(2-oxopropylsulfanylimino)acetate

C8H10N2O3S — CID 134891403

IUPACethyl (2E)-2-cyano-2-(2-oxopropylsulfanylimino)acetate
SMILESCCOC(=O)/C(C#N)=N/SCC(C)=O
InChIInChI=1S/C8H10N2O3S/c1-3-13-8(12)7(4-9)10-14-5-6(2)11/h3,5H2,1-2H3/b10-7+
InChIKeyIUTYGCBSAKSYCP-JXMROGBWSA-N
MW214.25 g/mol
LogP0.75
Rot. Bonds5

About ethyl (2E)-2-cyano-2-(2-oxopropylsulfanylimino)acetate

ethyl (2E)-2-cyano-2-(2-oxopropylsulfanylimino)acetate (PubChem CID 134891403) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-(2-oxopropylsulfanylimino)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-(2-oxopropylsulfanylimino)acetate
PubChem CID134891403
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Nameethyl (2E)-2-cyano-2-(2-oxopropylsulfanylimino)acetate
SMILESCCOC(=O)/C(C#N)=N/SCC(C)=O
InChIInChI=1S/C8H10N2O3S/c1-3-13-8(12)7(4-9)10-14-5-6(2)11/h3,5H2,1-2H3/b10-7+
InChIKeyIUTYGCBSAKSYCP-JXMROGBWSA-N
XLogP0.75
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-(2-oxopropylsulfanylimino)acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-(2-oxopropylsulfanylimino)acetate (CID 134891403) is ethyl (2E)-2-cyano-2-(2-oxopropylsulfanylimino)acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-(2-oxopropylsulfanylimino)acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-(2-oxopropylsulfanylimino)acetate is CCOC(=O)/C(C#N)=N/SCC(C)=O.
What is the InChIKey of ethyl (2E)-2-cyano-2-(2-oxopropylsulfanylimino)acetate?
The InChIKey is IUTYGCBSAKSYCP-JXMROGBWSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-3-13-8(12)7(4-9)10-14-5-6(2)11/h3,5H2,1-2H3/b10-7+.
What are the key properties of ethyl (2E)-2-cyano-2-(2-oxopropylsulfanylimino)acetate?
ethyl (2E)-2-cyano-2-(2-oxopropylsulfanylimino)acetate has a molecular weight of 214.25 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-(2-oxopropylsulfanylimino)acetate is sourced from PubChem (CID 134891403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).