(2E)-N-ethenyl-2-ethylidene-5H-cyclohepta[b]thiophen-3-imine

C13H13NS — CID 166700947

IUPAC(2E)-N-ethenyl-2-ethylidene-5H-cyclohepta[b]thiophen-3-imine
SMILESC=C/N=C1\C2=CCC=CC=C2S\C1=C\C
InChIInChI=1S/C13H13NS/c1-3-11-13(14-4-2)10-8-6-5-7-9-12(10)15-11/h3-5,7-9H,2,6H2,1H3/b11-3+,14-13+
InChIKeyBBSPJFXZXYHTMX-CEELPTBESA-N
MW215.32 g/mol
LogP3.99
Rot. Bonds1

About (2E)-N-ethenyl-2-ethylidene-5H-cyclohepta[b]thiophen-3-imine

(2E)-N-ethenyl-2-ethylidene-5H-cyclohepta[b]thiophen-3-imine (PubChem CID 166700947) has the molecular formula C13H13NS and a molecular weight of 215.32 g/mol. Its IUPAC name is (2E)-N-ethenyl-2-ethylidene-5H-cyclohepta[b]thiophen-3-imine.

Molecular Properties

Compound Name(2E)-N-ethenyl-2-ethylidene-5H-cyclohepta[b]thiophen-3-imine
PubChem CID166700947
Molecular FormulaC13H13NS
Molecular Weight215.32 g/mol
Exact Mass215.08
IUPAC Name(2E)-N-ethenyl-2-ethylidene-5H-cyclohepta[b]thiophen-3-imine
SMILESC=C/N=C1\C2=CCC=CC=C2S\C1=C\C
InChIInChI=1S/C13H13NS/c1-3-11-13(14-4-2)10-8-6-5-7-9-12(10)15-11/h3-5,7-9H,2,6H2,1H3/b11-3+,14-13+
InChIKeyBBSPJFXZXYHTMX-CEELPTBESA-N
XLogP3.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-ethenyl-2-ethylidene-5H-cyclohepta[b]thiophen-3-imine?
The IUPAC name of (2E)-N-ethenyl-2-ethylidene-5H-cyclohepta[b]thiophen-3-imine (CID 166700947) is (2E)-N-ethenyl-2-ethylidene-5H-cyclohepta[b]thiophen-3-imine.
What is the SMILES notation for (2E)-N-ethenyl-2-ethylidene-5H-cyclohepta[b]thiophen-3-imine?
The canonical SMILES for (2E)-N-ethenyl-2-ethylidene-5H-cyclohepta[b]thiophen-3-imine is C=C/N=C1\C2=CCC=CC=C2S\C1=C\C.
What is the InChIKey of (2E)-N-ethenyl-2-ethylidene-5H-cyclohepta[b]thiophen-3-imine?
The InChIKey is BBSPJFXZXYHTMX-CEELPTBESA-N. The full InChI is InChI=1S/C13H13NS/c1-3-11-13(14-4-2)10-8-6-5-7-9-12(10)15-11/h3-5,7-9H,2,6H2,1H3/b11-3+,14-13+.
What are the key properties of (2E)-N-ethenyl-2-ethylidene-5H-cyclohepta[b]thiophen-3-imine?
(2E)-N-ethenyl-2-ethylidene-5H-cyclohepta[b]thiophen-3-imine has a molecular weight of 215.32 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-ethenyl-2-ethylidene-5H-cyclohepta[b]thiophen-3-imine is sourced from PubChem (CID 166700947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).