N-[(1E)-1-(disulfanyl)buta-1,3-dienyl]methanimine;ethane

C9H19NS2 — CID 143450889

IUPACN-[(1E)-1-(disulfanyl)buta-1,3-dienyl]methanimine;ethane
SMILESC=C/C=C(\N=C)SS.CC.CC
InChIInChI=1S/C5H7NS2.2C2H6/c1-3-4-5(6-2)8-7;2*1-2/h3-4,7H,1-2H2;2*1-2H3/b5-4+;;
InChIKeyLJYRFXFZKOFVCC-SFKRKKMESA-N
MW205.39 g/mol
LogP4.34
Rot. Bonds3

About N-[(1E)-1-(disulfanyl)buta-1,3-dienyl]methanimine;ethane

N-[(1E)-1-(disulfanyl)buta-1,3-dienyl]methanimine;ethane (PubChem CID 143450889) has the molecular formula C9H19NS2 and a molecular weight of 205.39 g/mol. Its IUPAC name is N-[(1E)-1-(disulfanyl)buta-1,3-dienyl]methanimine;ethane.

Molecular Properties

Compound NameN-[(1E)-1-(disulfanyl)buta-1,3-dienyl]methanimine;ethane
PubChem CID143450889
Molecular FormulaC9H19NS2
Molecular Weight205.39 g/mol
Exact Mass205.10
IUPAC NameN-[(1E)-1-(disulfanyl)buta-1,3-dienyl]methanimine;ethane
SMILESC=C/C=C(\N=C)SS.CC.CC
InChIInChI=1S/C5H7NS2.2C2H6/c1-3-4-5(6-2)8-7;2*1-2/h3-4,7H,1-2H2;2*1-2H3/b5-4+;;
InChIKeyLJYRFXFZKOFVCC-SFKRKKMESA-N
XLogP4.34
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1-(disulfanyl)buta-1,3-dienyl]methanimine;ethane?
The IUPAC name of N-[(1E)-1-(disulfanyl)buta-1,3-dienyl]methanimine;ethane (CID 143450889) is N-[(1E)-1-(disulfanyl)buta-1,3-dienyl]methanimine;ethane.
What is the SMILES notation for N-[(1E)-1-(disulfanyl)buta-1,3-dienyl]methanimine;ethane?
The canonical SMILES for N-[(1E)-1-(disulfanyl)buta-1,3-dienyl]methanimine;ethane is C=C/C=C(\N=C)SS.CC.CC.
What is the InChIKey of N-[(1E)-1-(disulfanyl)buta-1,3-dienyl]methanimine;ethane?
The InChIKey is LJYRFXFZKOFVCC-SFKRKKMESA-N. The full InChI is InChI=1S/C5H7NS2.2C2H6/c1-3-4-5(6-2)8-7;2*1-2/h3-4,7H,1-2H2;2*1-2H3/b5-4+;;.
What are the key properties of N-[(1E)-1-(disulfanyl)buta-1,3-dienyl]methanimine;ethane?
N-[(1E)-1-(disulfanyl)buta-1,3-dienyl]methanimine;ethane has a molecular weight of 205.39 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-(disulfanyl)buta-1,3-dienyl]methanimine;ethane is sourced from PubChem (CID 143450889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).