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

C8H15NO2S — CID 143985167

IUPACethane;N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine
SMILESC=C/C(=C\N=C)S(C)(=O)=O.CC
InChIInChI=1S/C6H9NO2S.C2H6/c1-4-6(5-7-2)10(3,8)9;1-2/h4-5H,1-2H2,3H3;1-2H3/b6-5+;
InChIKeyCJFUSFMFYRTWNH-IPZCTEOASA-N
MW189.28 g/mol
LogP1.79
Rot. Bonds3

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

ethane;N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine (PubChem CID 143985167) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is ethane;N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine.

Molecular Properties

Compound Nameethane;N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine
PubChem CID143985167
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Nameethane;N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine
SMILESC=C/C(=C\N=C)S(C)(=O)=O.CC
InChIInChI=1S/C6H9NO2S.C2H6/c1-4-6(5-7-2)10(3,8)9;1-2/h4-5H,1-2H2,3H3;1-2H3/b6-5+;
InChIKeyCJFUSFMFYRTWNH-IPZCTEOASA-N
XLogP1.79
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.79
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
(E)-2-methylsulfonyl-N-[(E)-prop-1-enyl]but-2-en-1-imine;propane
CID 144086789
N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine
CID 143985168
(E)-2-methylsulfonyl-N-[(E)-prop-1-enyl]but-2-en-1-imine
CID 144086790

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine?
The IUPAC name of ethane;N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine (CID 143985167) is ethane;N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine.
What is the SMILES notation for ethane;N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine?
The canonical SMILES for ethane;N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine is C=C/C(=C\N=C)S(C)(=O)=O.CC.
What is the InChIKey of ethane;N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine?
The InChIKey is CJFUSFMFYRTWNH-IPZCTEOASA-N. The full InChI is InChI=1S/C6H9NO2S.C2H6/c1-4-6(5-7-2)10(3,8)9;1-2/h4-5H,1-2H2,3H3;1-2H3/b6-5+;.
What are the key properties of ethane;N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine?
ethane;N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine has a molecular weight of 189.28 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1E)-2-methylsulfonylbuta-1,3-dienyl]methanimine is sourced from PubChem (CID 143985167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).