(2E)-N-(1-chloroethenyl)-2-ethylidenethiophen-3-imine

C8H8ClNS — CID 174008858

IUPAC(2E)-N-(1-chloroethenyl)-2-ethylidenethiophen-3-imine
SMILESC=C(Cl)N=C1C=CS/C1=C/C
InChIInChI=1S/C8H8ClNS/c1-3-8-7(4-5-11-8)10-6(2)9/h3-5H,2H2,1H3/b8-3+,10-7?
InChIKeySJOCUXVWCDKYBT-SHBGEQJGSA-N
MW185.68 g/mol
LogP3.30
Rot. Bonds1

About (2E)-N-(1-chloroethenyl)-2-ethylidenethiophen-3-imine

(2E)-N-(1-chloroethenyl)-2-ethylidenethiophen-3-imine (PubChem CID 174008858) has the molecular formula C8H8ClNS and a molecular weight of 185.68 g/mol. Its IUPAC name is (2E)-N-(1-chloroethenyl)-2-ethylidenethiophen-3-imine.

Molecular Properties

Compound Name(2E)-N-(1-chloroethenyl)-2-ethylidenethiophen-3-imine
PubChem CID174008858
Molecular FormulaC8H8ClNS
Molecular Weight185.68 g/mol
Exact Mass185.01
IUPAC Name(2E)-N-(1-chloroethenyl)-2-ethylidenethiophen-3-imine
SMILESC=C(Cl)N=C1C=CS/C1=C/C
InChIInChI=1S/C8H8ClNS/c1-3-8-7(4-5-11-8)10-6(2)9/h3-5H,2H2,1H3/b8-3+,10-7?
InChIKeySJOCUXVWCDKYBT-SHBGEQJGSA-N
XLogP3.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.68
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-(1-chloroethenyl)-2-ethylidenethiophen-3-imine?
The IUPAC name of (2E)-N-(1-chloroethenyl)-2-ethylidenethiophen-3-imine (CID 174008858) is (2E)-N-(1-chloroethenyl)-2-ethylidenethiophen-3-imine.
What is the SMILES notation for (2E)-N-(1-chloroethenyl)-2-ethylidenethiophen-3-imine?
The canonical SMILES for (2E)-N-(1-chloroethenyl)-2-ethylidenethiophen-3-imine is C=C(Cl)N=C1C=CS/C1=C/C.
What is the InChIKey of (2E)-N-(1-chloroethenyl)-2-ethylidenethiophen-3-imine?
The InChIKey is SJOCUXVWCDKYBT-SHBGEQJGSA-N. The full InChI is InChI=1S/C8H8ClNS/c1-3-8-7(4-5-11-8)10-6(2)9/h3-5H,2H2,1H3/b8-3+,10-7?.
What are the key properties of (2E)-N-(1-chloroethenyl)-2-ethylidenethiophen-3-imine?
(2E)-N-(1-chloroethenyl)-2-ethylidenethiophen-3-imine has a molecular weight of 185.68 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(1-chloroethenyl)-2-ethylidenethiophen-3-imine is sourced from PubChem (CID 174008858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).