(E)-(1-ethoxy-1,3-dioxo-4-thiocyanatobutan-2-ylidene)-iminoazanium

C7H8N3O3S+ — CID 20833315

IUPAC(E)-(1-ethoxy-1,3-dioxo-4-thiocyanatobutan-2-ylidene)-iminoazanium
SMILESCCOC(=O)C(=[N+]=N)C(=O)CSC#N
InChIInChI=1S/C7H8N3O3S/c1-2-13-7(12)6(10-9)5(11)3-14-4-8/h9H,2-3H2,1H3/q+1
InChIKeyPFIFFCLNVVUKKR-UHFFFAOYSA-N
MW214.23 g/mol
LogP0.01
Rot. Bonds5

About (E)-(1-ethoxy-1,3-dioxo-4-thiocyanatobutan-2-ylidene)-iminoazanium

(E)-(1-ethoxy-1,3-dioxo-4-thiocyanatobutan-2-ylidene)-iminoazanium (PubChem CID 20833315) has the molecular formula C7H8N3O3S+ and a molecular weight of 214.23 g/mol. Its IUPAC name is (E)-(1-ethoxy-1,3-dioxo-4-thiocyanatobutan-2-ylidene)-iminoazanium.

Molecular Properties

Compound Name(E)-(1-ethoxy-1,3-dioxo-4-thiocyanatobutan-2-ylidene)-iminoazanium
PubChem CID20833315
Molecular FormulaC7H8N3O3S+
Molecular Weight214.23 g/mol
Exact Mass214.03
IUPAC Name(E)-(1-ethoxy-1,3-dioxo-4-thiocyanatobutan-2-ylidene)-iminoazanium
SMILESCCOC(=O)C(=[N+]=N)C(=O)CSC#N
InChIInChI=1S/C7H8N3O3S/c1-2-13-7(12)6(10-9)5(11)3-14-4-8/h9H,2-3H2,1H3/q+1
InChIKeyPFIFFCLNVVUKKR-UHFFFAOYSA-N
XLogP0.01
TPSA105.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-[1-ethoxy-5-hydroxy-1,3-dioxo-5-(trifluoromethyl)heptan-2-ylidene]-iminoazanium
CID 177070727
ethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 11954707
(E)-[1-ethoxy-4-(1-hydroxy-5,6-dimethyl-3-oxo-3a,4,7,7a-tetrahydro-1H-isoindol-2-yl)-1,3-dioxobutan-2-ylidene]-iminoazanium
CID 20831965
azane;2-oxobutyl thiocyanate
CID 174735341
ethyl 5-thiocyanatopentanoate
CID 86008958
CID 159370772
CID 159370772
(E)-imino-[1-[2-[(2E)-2-iminoazaniumylidene-3-oxobutanoyl]oxyethoxy]-1,3-dioxobutan-2-ylidene]azanium
CID 20832015
ethyl 3,3-dicyano-2-hydroxyprop-2-enoate
CID 11859031
potassium 2-ethoxy-2-oxoacetate
CID 23678856
ethyl 3-cyano-3-methylsulfanyl-2-sulfanylprop-2-enoate
CID 71410896
ethyl 4-chloro-2-diazo-3-oxobutanoate
CID 71421010
ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554

Frequently Asked Questions

What is the IUPAC name of (E)-(1-ethoxy-1,3-dioxo-4-thiocyanatobutan-2-ylidene)-iminoazanium?
The IUPAC name of (E)-(1-ethoxy-1,3-dioxo-4-thiocyanatobutan-2-ylidene)-iminoazanium (CID 20833315) is (E)-(1-ethoxy-1,3-dioxo-4-thiocyanatobutan-2-ylidene)-iminoazanium.
What is the SMILES notation for (E)-(1-ethoxy-1,3-dioxo-4-thiocyanatobutan-2-ylidene)-iminoazanium?
The canonical SMILES for (E)-(1-ethoxy-1,3-dioxo-4-thiocyanatobutan-2-ylidene)-iminoazanium is CCOC(=O)C(=[N+]=N)C(=O)CSC#N.
What is the InChIKey of (E)-(1-ethoxy-1,3-dioxo-4-thiocyanatobutan-2-ylidene)-iminoazanium?
The InChIKey is PFIFFCLNVVUKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N3O3S/c1-2-13-7(12)6(10-9)5(11)3-14-4-8/h9H,2-3H2,1H3/q+1.
What are the key properties of (E)-(1-ethoxy-1,3-dioxo-4-thiocyanatobutan-2-ylidene)-iminoazanium?
(E)-(1-ethoxy-1,3-dioxo-4-thiocyanatobutan-2-ylidene)-iminoazanium has a molecular weight of 214.23 g/mol, XLogP of 0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(1-ethoxy-1,3-dioxo-4-thiocyanatobutan-2-ylidene)-iminoazanium is sourced from PubChem (CID 20833315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).