ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate

C12H12N4O4S2 — CID 4624992

IUPACethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate
SMILESCCOC(=O)C(C#N)=c1[nH]sc(=C(C#N)C(=O)OCC)[nH]s1
InChIInChI=1S/C12H12N4O4S2/c1-3-19-11(17)7(5-13)9-15-22-10(16-21-9)8(6-14)12(18)20-4-2/h15-16H,3-4H2,1-2H3
InChIKeyPRCZBIHSLKHLBF-UHFFFAOYSA-N
MW340.39 g/mol
LogP0.06
Rot. Bonds4

About ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate

ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate (PubChem CID 4624992) has the molecular formula C12H12N4O4S2 and a molecular weight of 340.39 g/mol. Its IUPAC name is ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate
PubChem CID4624992
Molecular FormulaC12H12N4O4S2
Molecular Weight340.39 g/mol
Exact Mass340.03
IUPAC Nameethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate
SMILESCCOC(=O)C(C#N)=c1[nH]sc(=C(C#N)C(=O)OCC)[nH]s1
InChIInChI=1S/C12H12N4O4S2/c1-3-19-11(17)7(5-13)9-15-22-10(16-21-9)8(6-14)12(18)20-4-2/h15-16H,3-4H2,1-2H3
InChIKeyPRCZBIHSLKHLBF-UHFFFAOYSA-N
XLogP0.06
TPSA131.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate with MolForge

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Related Compounds

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CID 11869551

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate?
The IUPAC name of ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate (CID 4624992) is ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate?
The canonical SMILES for ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate is CCOC(=O)C(C#N)=c1[nH]sc(=C(C#N)C(=O)OCC)[nH]s1.
What is the InChIKey of ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate?
The InChIKey is PRCZBIHSLKHLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S2/c1-3-19-11(17)7(5-13)9-15-22-10(16-21-9)8(6-14)12(18)20-4-2/h15-16H,3-4H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate?
ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate has a molecular weight of 340.39 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate is sourced from PubChem (CID 4624992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).