(2E,4E)-N-methyl-5-methylsulfonylhepta-2,4,6-trien-2-amine

C9H15NO2S — CID 88936530

IUPAC(2E,4E)-N-methyl-5-methylsulfonylhepta-2,4,6-trien-2-amine
SMILESC=C/C(=C\C=C(/C)NC)S(C)(=O)=O
InChIInChI=1S/C9H15NO2S/c1-5-9(13(4,11)12)7-6-8(2)10-3/h5-7,10H,1H2,2-4H3/b8-6+,9-7+
InChIKeyWTLKUGCSRNXEQO-CDJQDVQCSA-N
MW201.29 g/mol
LogP1.22
Rot. Bonds4

About (2E,4E)-N-methyl-5-methylsulfonylhepta-2,4,6-trien-2-amine

(2E,4E)-N-methyl-5-methylsulfonylhepta-2,4,6-trien-2-amine (PubChem CID 88936530) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is (2E,4E)-N-methyl-5-methylsulfonylhepta-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2E,4E)-N-methyl-5-methylsulfonylhepta-2,4,6-trien-2-amine
PubChem CID88936530
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name(2E,4E)-N-methyl-5-methylsulfonylhepta-2,4,6-trien-2-amine
SMILESC=C/C(=C\C=C(/C)NC)S(C)(=O)=O
InChIInChI=1S/C9H15NO2S/c1-5-9(13(4,11)12)7-6-8(2)10-3/h5-7,10H,1H2,2-4H3/b8-6+,9-7+
InChIKeyWTLKUGCSRNXEQO-CDJQDVQCSA-N
XLogP1.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-methyl-5-methylsulfonylhepta-2,4,6-trien-2-amine?
The IUPAC name of (2E,4E)-N-methyl-5-methylsulfonylhepta-2,4,6-trien-2-amine (CID 88936530) is (2E,4E)-N-methyl-5-methylsulfonylhepta-2,4,6-trien-2-amine.
What is the SMILES notation for (2E,4E)-N-methyl-5-methylsulfonylhepta-2,4,6-trien-2-amine?
The canonical SMILES for (2E,4E)-N-methyl-5-methylsulfonylhepta-2,4,6-trien-2-amine is C=C/C(=C\C=C(/C)NC)S(C)(=O)=O.
What is the InChIKey of (2E,4E)-N-methyl-5-methylsulfonylhepta-2,4,6-trien-2-amine?
The InChIKey is WTLKUGCSRNXEQO-CDJQDVQCSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-5-9(13(4,11)12)7-6-8(2)10-3/h5-7,10H,1H2,2-4H3/b8-6+,9-7+.
What are the key properties of (2E,4E)-N-methyl-5-methylsulfonylhepta-2,4,6-trien-2-amine?
(2E,4E)-N-methyl-5-methylsulfonylhepta-2,4,6-trien-2-amine has a molecular weight of 201.29 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-methyl-5-methylsulfonylhepta-2,4,6-trien-2-amine is sourced from PubChem (CID 88936530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).