N-[(1E)-1-propylsulfanylbuta-1,3-dienyl]methanimine

C8H13NS — CID 142191435

IUPACN-[(1E)-1-propylsulfanylbuta-1,3-dienyl]methanimine
SMILESC=C/C=C(\N=C)SCCC
InChIInChI=1S/C8H13NS/c1-4-6-8(9-3)10-7-5-2/h4,6H,1,3,5,7H2,2H3/b8-6+
InChIKeyGNBXOBICNGXFQH-SOFGYWHQSA-N
MW155.27 g/mol
LogP2.86
Rot. Bonds5

About N-[(1E)-1-propylsulfanylbuta-1,3-dienyl]methanimine

N-[(1E)-1-propylsulfanylbuta-1,3-dienyl]methanimine (PubChem CID 142191435) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is N-[(1E)-1-propylsulfanylbuta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E)-1-propylsulfanylbuta-1,3-dienyl]methanimine
PubChem CID142191435
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC NameN-[(1E)-1-propylsulfanylbuta-1,3-dienyl]methanimine
SMILESC=C/C=C(\N=C)SCCC
InChIInChI=1S/C8H13NS/c1-4-6-8(9-3)10-7-5-2/h4,6H,1,3,5,7H2,2H3/b8-6+
InChIKeyGNBXOBICNGXFQH-SOFGYWHQSA-N
XLogP2.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.86
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'}

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Related Compounds

N-[(1E)-1-methylsulfanylbuta-1,3-dienyl]methanimine
CID 141862337
N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine
CID 143298497
N-[(1E)-1-(propyldisulfanyl)buta-1,3-dienyl]methanimine
CID 144283858
N-[(1E)-1-propan-2-ylsulfanylbuta-1,3-dienyl]methanimine
CID 144339549
ethane;N-[(1Z)-1-ethylsulfanyl-2-methylsulfanylbuta-1,3-dienyl]methanimine
CID 144683265
ethane;N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine
CID 163301266
N-(1-buta-1,3-dien-2-ylsulfanylethenyl)methanimine
CID 169811739
N-[(1Z)-1-ethylsulfanyl-2-methylsulfanylbuta-1,3-dienyl]methanimine
CID 144683266

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1-propylsulfanylbuta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E)-1-propylsulfanylbuta-1,3-dienyl]methanimine (CID 142191435) is N-[(1E)-1-propylsulfanylbuta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E)-1-propylsulfanylbuta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E)-1-propylsulfanylbuta-1,3-dienyl]methanimine is C=C/C=C(\N=C)SCCC.
What is the InChIKey of N-[(1E)-1-propylsulfanylbuta-1,3-dienyl]methanimine?
The InChIKey is GNBXOBICNGXFQH-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H13NS/c1-4-6-8(9-3)10-7-5-2/h4,6H,1,3,5,7H2,2H3/b8-6+.
What are the key properties of N-[(1E)-1-propylsulfanylbuta-1,3-dienyl]methanimine?
N-[(1E)-1-propylsulfanylbuta-1,3-dienyl]methanimine has a molecular weight of 155.27 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-propylsulfanylbuta-1,3-dienyl]methanimine is sourced from PubChem (CID 142191435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).