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

C7H11NS — CID 143298497

IUPACN-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine
SMILESC=C/C=C(\N=C)SCC
InChIInChI=1S/C7H11NS/c1-4-6-7(8-3)9-5-2/h4,6H,1,3,5H2,2H3/b7-6+
InChIKeyAIHQUNIXUADOQP-VOTSOKGWSA-N
MW141.24 g/mol
LogP2.47
Rot. Bonds4

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

N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine (PubChem CID 143298497) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine
PubChem CID143298497
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC NameN-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine
SMILESC=C/C=C(\N=C)SCC
InChIInChI=1S/C7H11NS/c1-4-6-7(8-3)9-5-2/h4,6H,1,3,5H2,2H3/b7-6+
InChIKeyAIHQUNIXUADOQP-VOTSOKGWSA-N
XLogP2.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 52.47
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

ethyl N-prop-1-enylmethanimidothioate
CID 123467621
N-(1-methylsulfanylprop-1-enyl)methanimine
CID 124017468
N-[(1Z)-3-methylsulfanylbuta-1,3-dienyl]methanimine
CID 134443530
N-[(1E)-1-methylsulfanylbuta-1,3-dienyl]methanimine
CID 141862337
N-(prop-2-enylsulfanylmethyl)methanimine
CID 141895422
N-[(1E)-1-propylsulfanylbuta-1,3-dienyl]methanimine
CID 142191435
N-[(1E,3Z)-1-methylsulfanylpenta-1,3-dienyl]methanimine
CID 142557503
N-[(1E)-1-(propyldisulfanyl)buta-1,3-dienyl]methanimine
CID 144283858
N-[(1E)-1-(ethyldisulfanyl)buta-1,3-dienyl]methanimine
CID 144283902
N-[(1E)-1-propan-2-ylsulfanylbuta-1,3-dienyl]methanimine
CID 144339549
N-[(1E)-1-(methyldisulfanyl)buta-1,3-dienyl]methanimine
CID 144351844
ethane;N-[(1Z)-1-ethylsulfanyl-2-methylsulfanylbuta-1,3-dienyl]methanimine
CID 144683265

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine (CID 143298497) is N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine is C=C/C=C(\N=C)SCC.
What is the InChIKey of N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine?
The InChIKey is AIHQUNIXUADOQP-VOTSOKGWSA-N. The full InChI is InChI=1S/C7H11NS/c1-4-6-7(8-3)9-5-2/h4,6H,1,3,5H2,2H3/b7-6+.
What are the key properties of N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine?
N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine has a molecular weight of 141.24 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-ethylsulfanylbuta-1,3-dienyl]methanimine is sourced from PubChem (CID 143298497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).