methyl (2E)-2-cyano-2-thiophen-2-ylsulfanyliminoacetate

C8H6N2O2S2 — CID 117059572

IUPACmethyl (2E)-2-cyano-2-thiophen-2-ylsulfanyliminoacetate
SMILESCOC(=O)/C(C#N)=N/Sc1cccs1
InChIInChI=1S/C8H6N2O2S2/c1-12-8(11)6(5-9)10-14-7-3-2-4-13-7/h2-4H,1H3/b10-6+
InChIKeyVMXVQHKWUWAJSV-UXBLZVDNSA-N
MW226.28 g/mol
LogP1.89
Rot. Bonds3

About methyl (2E)-2-cyano-2-thiophen-2-ylsulfanyliminoacetate

methyl (2E)-2-cyano-2-thiophen-2-ylsulfanyliminoacetate (PubChem CID 117059572) has the molecular formula C8H6N2O2S2 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl (2E)-2-cyano-2-thiophen-2-ylsulfanyliminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-cyano-2-thiophen-2-ylsulfanyliminoacetate
PubChem CID117059572
Molecular FormulaC8H6N2O2S2
Molecular Weight226.28 g/mol
Exact Mass225.99
IUPAC Namemethyl (2E)-2-cyano-2-thiophen-2-ylsulfanyliminoacetate
SMILESCOC(=O)/C(C#N)=N/Sc1cccs1
InChIInChI=1S/C8H6N2O2S2/c1-12-8(11)6(5-9)10-14-7-3-2-4-13-7/h2-4H,1H3/b10-6+
InChIKeyVMXVQHKWUWAJSV-UXBLZVDNSA-N
XLogP1.89
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.89
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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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-cyano-2-thiophen-2-ylsulfanyliminoacetate?
The IUPAC name of methyl (2E)-2-cyano-2-thiophen-2-ylsulfanyliminoacetate (CID 117059572) is methyl (2E)-2-cyano-2-thiophen-2-ylsulfanyliminoacetate.
What is the SMILES notation for methyl (2E)-2-cyano-2-thiophen-2-ylsulfanyliminoacetate?
The canonical SMILES for methyl (2E)-2-cyano-2-thiophen-2-ylsulfanyliminoacetate is COC(=O)/C(C#N)=N/Sc1cccs1.
What is the InChIKey of methyl (2E)-2-cyano-2-thiophen-2-ylsulfanyliminoacetate?
The InChIKey is VMXVQHKWUWAJSV-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H6N2O2S2/c1-12-8(11)6(5-9)10-14-7-3-2-4-13-7/h2-4H,1H3/b10-6+.
What are the key properties of methyl (2E)-2-cyano-2-thiophen-2-ylsulfanyliminoacetate?
methyl (2E)-2-cyano-2-thiophen-2-ylsulfanyliminoacetate has a molecular weight of 226.28 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-cyano-2-thiophen-2-ylsulfanyliminoacetate is sourced from PubChem (CID 117059572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).