N-[(2E,4E)-hepta-2,4-dienyl]-2-methylsulfonylethanimine

C10H17NO2S — CID 163323755

IUPACN-[(2E,4E)-hepta-2,4-dienyl]-2-methylsulfonylethanimine
SMILESCC/C=C/C=C/C/N=C/CS(C)(=O)=O
InChIInChI=1S/C10H17NO2S/c1-3-4-5-6-7-8-11-9-10-14(2,12)13/h4-7,9H,3,8,10H2,1-2H3/b5-4+,7-6+,11-9+
InChIKeyWKWCPVBUXKFXTP-QJNQIVMESA-N
MW215.32 g/mol
LogP1.62
Rot. Bonds6

About N-[(2E,4E)-hepta-2,4-dienyl]-2-methylsulfonylethanimine

N-[(2E,4E)-hepta-2,4-dienyl]-2-methylsulfonylethanimine (PubChem CID 163323755) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is N-[(2E,4E)-hepta-2,4-dienyl]-2-methylsulfonylethanimine.

Molecular Properties

Compound NameN-[(2E,4E)-hepta-2,4-dienyl]-2-methylsulfonylethanimine
PubChem CID163323755
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC NameN-[(2E,4E)-hepta-2,4-dienyl]-2-methylsulfonylethanimine
SMILESCC/C=C/C=C/C/N=C/CS(C)(=O)=O
InChIInChI=1S/C10H17NO2S/c1-3-4-5-6-7-8-11-9-10-14(2,12)13/h4-7,9H,3,8,10H2,1-2H3/b5-4+,7-6+,11-9+
InChIKeyWKWCPVBUXKFXTP-QJNQIVMESA-N
XLogP1.62
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.62
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

(3E)-3-prop-2-enylsulfonyl-2,5-dihydroazocine
CID 129214829
3-[[(2Z,4E)-5-methylhepta-2,4-dienylidene]amino]propane-1-sulfonic acid
CID 131976737
(2E,4E)-N-methyl-4-methylsulfonyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine
CID 144047019
3-[[(2Z,4E)-5-methylhepta-2,4,6-trienylidene]amino]propane-1-sulfonate
CID 163680306
3,7-dimethyl-7-methylsulfonyl-2H-azocine
CID 163703497

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-hepta-2,4-dienyl]-2-methylsulfonylethanimine?
The IUPAC name of N-[(2E,4E)-hepta-2,4-dienyl]-2-methylsulfonylethanimine (CID 163323755) is N-[(2E,4E)-hepta-2,4-dienyl]-2-methylsulfonylethanimine.
What is the SMILES notation for N-[(2E,4E)-hepta-2,4-dienyl]-2-methylsulfonylethanimine?
The canonical SMILES for N-[(2E,4E)-hepta-2,4-dienyl]-2-methylsulfonylethanimine is CC/C=C/C=C/C/N=C/CS(C)(=O)=O.
What is the InChIKey of N-[(2E,4E)-hepta-2,4-dienyl]-2-methylsulfonylethanimine?
The InChIKey is WKWCPVBUXKFXTP-QJNQIVMESA-N. The full InChI is InChI=1S/C10H17NO2S/c1-3-4-5-6-7-8-11-9-10-14(2,12)13/h4-7,9H,3,8,10H2,1-2H3/b5-4+,7-6+,11-9+.
What are the key properties of N-[(2E,4E)-hepta-2,4-dienyl]-2-methylsulfonylethanimine?
N-[(2E,4E)-hepta-2,4-dienyl]-2-methylsulfonylethanimine has a molecular weight of 215.32 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-hepta-2,4-dienyl]-2-methylsulfonylethanimine is sourced from PubChem (CID 163323755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).