N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine

C6H9NO2S — CID 143985168

IUPACN-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine
SMILESC=C/C(=C\N=C)S(C)(=O)=O
InChIInChI=1S/C6H9NO2S/c1-4-6(5-7-2)10(3,8)9/h4-5H,1-2H2,3H3/b6-5+
InChIKeyXPKHLNSMRAYOEI-AATRIKPKSA-N
MW159.21 g/mol
LogP0.76
Rot. Bonds3

About N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine

N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine (PubChem CID 143985168) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine
PubChem CID143985168
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC NameN-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine
SMILESC=C/C(=C\N=C)S(C)(=O)=O
InChIInChI=1S/C6H9NO2S/c1-4-6(5-7-2)10(3,8)9/h4-5H,1-2H2,3H3/b6-5+
InChIKeyXPKHLNSMRAYOEI-AATRIKPKSA-N
XLogP0.76
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2-methylsulfonylbuta-1,3-dienyl]propan-2-imine
CID 88932221
N-ethenyl-2-methylsulfonylprop-2-en-1-imine
CID 143207853
(E)-N-ethenyl-2-methylsulfonylbut-2-en-1-imine
CID 143207855
ethane;N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine
CID 143985167
(1E,3Z)-1-(methylideneamino)penta-1,3-diene-2-sulfonyl chloride
CID 168898837

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine (CID 143985168) is N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine is C=C/C(=C\N=C)S(C)(=O)=O.
What is the InChIKey of N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine?
The InChIKey is XPKHLNSMRAYOEI-AATRIKPKSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-4-6(5-7-2)10(3,8)9/h4-5H,1-2H2,3H3/b6-5+.
What are the key properties of N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine?
N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine has a molecular weight of 159.21 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine is sourced from PubChem (CID 143985168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).