N-[(1E,3Z)-1-(propyldisulfanyl)penta-1,3-dienyl]methanimine

C9H15NS2 — CID 126761402

IUPACN-[(1E,3Z)-1-(propyldisulfanyl)penta-1,3-dienyl]methanimine
SMILESC=N/C(=C\C=C/C)SSCCC
InChIInChI=1S/C9H15NS2/c1-4-6-7-9(10-3)12-11-8-5-2/h4,6-7H,3,5,8H2,1-2H3/b6-4-,9-7+
InChIKeyQIWVJUAJMVRTAN-UNQQQNFISA-N
MW201.36 g/mol
LogP3.90
Rot. Bonds6

About N-[(1E,3Z)-1-(propyldisulfanyl)penta-1,3-dienyl]methanimine

N-[(1E,3Z)-1-(propyldisulfanyl)penta-1,3-dienyl]methanimine (PubChem CID 126761402) has the molecular formula C9H15NS2 and a molecular weight of 201.36 g/mol. Its IUPAC name is N-[(1E,3Z)-1-(propyldisulfanyl)penta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E,3Z)-1-(propyldisulfanyl)penta-1,3-dienyl]methanimine
PubChem CID126761402
Molecular FormulaC9H15NS2
Molecular Weight201.36 g/mol
Exact Mass201.06
IUPAC NameN-[(1E,3Z)-1-(propyldisulfanyl)penta-1,3-dienyl]methanimine
SMILESC=N/C(=C\C=C/C)SSCCC
InChIInChI=1S/C9H15NS2/c1-4-6-7-9(10-3)12-11-8-5-2/h4,6-7H,3,5,8H2,1-2H3/b6-4-,9-7+
InChIKeyQIWVJUAJMVRTAN-UNQQQNFISA-N
XLogP3.90
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-1-(propyldisulfanyl)penta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E,3Z)-1-(propyldisulfanyl)penta-1,3-dienyl]methanimine (CID 126761402) is N-[(1E,3Z)-1-(propyldisulfanyl)penta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E,3Z)-1-(propyldisulfanyl)penta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E,3Z)-1-(propyldisulfanyl)penta-1,3-dienyl]methanimine is C=N/C(=C\C=C/C)SSCCC.
What is the InChIKey of N-[(1E,3Z)-1-(propyldisulfanyl)penta-1,3-dienyl]methanimine?
The InChIKey is QIWVJUAJMVRTAN-UNQQQNFISA-N. The full InChI is InChI=1S/C9H15NS2/c1-4-6-7-9(10-3)12-11-8-5-2/h4,6-7H,3,5,8H2,1-2H3/b6-4-,9-7+.
What are the key properties of N-[(1E,3Z)-1-(propyldisulfanyl)penta-1,3-dienyl]methanimine?
N-[(1E,3Z)-1-(propyldisulfanyl)penta-1,3-dienyl]methanimine has a molecular weight of 201.36 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-1-(propyldisulfanyl)penta-1,3-dienyl]methanimine is sourced from PubChem (CID 126761402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).