N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine

C9H15NS — CID 126493047

IUPACN-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine
SMILESC=NC(=C/C)/C(=C\C)SCC
InChIInChI=1S/C9H15NS/c1-5-8(10-4)9(6-2)11-7-3/h5-6H,4,7H2,1-3H3/b8-5+,9-6+
InChIKeyDCHPOHIXHDFRJS-XVYDYJIPSA-N
MW169.29 g/mol
LogP3.25
Rot. Bonds4

About N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine

N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine (PubChem CID 126493047) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine.

Molecular Properties

Compound NameN-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine
PubChem CID126493047
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC NameN-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine
SMILESC=NC(=C/C)/C(=C\C)SCC
InChIInChI=1S/C9H15NS/c1-5-8(10-4)9(6-2)11-7-3/h5-6H,4,7H2,1-3H3/b8-5+,9-6+
InChIKeyDCHPOHIXHDFRJS-XVYDYJIPSA-N
XLogP3.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine?
The IUPAC name of N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine (CID 126493047) is N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine.
What is the SMILES notation for N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine?
The canonical SMILES for N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine is C=NC(=C/C)/C(=C\C)SCC.
What is the InChIKey of N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine?
The InChIKey is DCHPOHIXHDFRJS-XVYDYJIPSA-N. The full InChI is InChI=1S/C9H15NS/c1-5-8(10-4)9(6-2)11-7-3/h5-6H,4,7H2,1-3H3/b8-5+,9-6+.
What are the key properties of N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine?
N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine has a molecular weight of 169.29 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-4-ethylsulfanylhexa-2,4-dien-3-yl]methanimine is sourced from PubChem (CID 126493047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).