N-[(1Z)-1-(2,3-dihydrothiophen-2-yl)buta-1,3-dienyl]ethanimine

C10H13NS — CID 89188341

IUPACN-[(1Z)-1-(2,3-dihydrothiophen-2-yl)buta-1,3-dienyl]ethanimine
SMILESC=C/C=C(\N=C\C)C1CC=CS1
InChIInChI=1S/C10H13NS/c1-3-6-9(11-4-2)10-7-5-8-12-10/h3-6,8,10H,1,7H2,2H3/b9-6-,11-4+
InChIKeyKJUHGBMFFUMLBH-XJYLAGHESA-N
MW179.29 g/mol
LogP3.17
Rot. Bonds3

About N-[(1Z)-1-(2,3-dihydrothiophen-2-yl)buta-1,3-dienyl]ethanimine

N-[(1Z)-1-(2,3-dihydrothiophen-2-yl)buta-1,3-dienyl]ethanimine (PubChem CID 89188341) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is N-[(1Z)-1-(2,3-dihydrothiophen-2-yl)buta-1,3-dienyl]ethanimine.

Molecular Properties

Compound NameN-[(1Z)-1-(2,3-dihydrothiophen-2-yl)buta-1,3-dienyl]ethanimine
PubChem CID89188341
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC NameN-[(1Z)-1-(2,3-dihydrothiophen-2-yl)buta-1,3-dienyl]ethanimine
SMILESC=C/C=C(\N=C\C)C1CC=CS1
InChIInChI=1S/C10H13NS/c1-3-6-9(11-4-2)10-7-5-8-12-10/h3-6,8,10H,1,7H2,2H3/b9-6-,11-4+
InChIKeyKJUHGBMFFUMLBH-XJYLAGHESA-N
XLogP3.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-(2,3-dihydrothiophen-2-yl)buta-1,3-dienyl]ethanimine?
The IUPAC name of N-[(1Z)-1-(2,3-dihydrothiophen-2-yl)buta-1,3-dienyl]ethanimine (CID 89188341) is N-[(1Z)-1-(2,3-dihydrothiophen-2-yl)buta-1,3-dienyl]ethanimine.
What is the SMILES notation for N-[(1Z)-1-(2,3-dihydrothiophen-2-yl)buta-1,3-dienyl]ethanimine?
The canonical SMILES for N-[(1Z)-1-(2,3-dihydrothiophen-2-yl)buta-1,3-dienyl]ethanimine is C=C/C=C(\N=C\C)C1CC=CS1.
What is the InChIKey of N-[(1Z)-1-(2,3-dihydrothiophen-2-yl)buta-1,3-dienyl]ethanimine?
The InChIKey is KJUHGBMFFUMLBH-XJYLAGHESA-N. The full InChI is InChI=1S/C10H13NS/c1-3-6-9(11-4-2)10-7-5-8-12-10/h3-6,8,10H,1,7H2,2H3/b9-6-,11-4+.
What are the key properties of N-[(1Z)-1-(2,3-dihydrothiophen-2-yl)buta-1,3-dienyl]ethanimine?
N-[(1Z)-1-(2,3-dihydrothiophen-2-yl)buta-1,3-dienyl]ethanimine has a molecular weight of 179.29 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-(2,3-dihydrothiophen-2-yl)buta-1,3-dienyl]ethanimine is sourced from PubChem (CID 89188341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).