(2E)-N,3-dimethyl-2-methylsulfonylpenta-2,4-dien-1-imine

C8H13NO2S — CID 142030269

IUPAC(2E)-N,3-dimethyl-2-methylsulfonylpenta-2,4-dien-1-imine
SMILESC=C/C(C)=C(\C=N\C)S(C)(=O)=O
InChIInChI=1S/C8H13NO2S/c1-5-7(2)8(6-9-3)12(4,10)11/h5-6H,1H2,2-4H3/b8-7+,9-6+
InChIKeyWNIKSHMMNLJLBU-KHHFIZIMSA-N
MW187.26 g/mol
LogP1.19
Rot. Bonds3

About (2E)-N,3-dimethyl-2-methylsulfonylpenta-2,4-dien-1-imine

(2E)-N,3-dimethyl-2-methylsulfonylpenta-2,4-dien-1-imine (PubChem CID 142030269) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is (2E)-N,3-dimethyl-2-methylsulfonylpenta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E)-N,3-dimethyl-2-methylsulfonylpenta-2,4-dien-1-imine
PubChem CID142030269
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name(2E)-N,3-dimethyl-2-methylsulfonylpenta-2,4-dien-1-imine
SMILESC=C/C(C)=C(\C=N\C)S(C)(=O)=O
InChIInChI=1S/C8H13NO2S/c1-5-7(2)8(6-9-3)12(4,10)11/h5-6H,1H2,2-4H3/b8-7+,9-6+
InChIKeyWNIKSHMMNLJLBU-KHHFIZIMSA-N
XLogP1.19
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.19
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

(2E)-2-ethylsulfonyl-N-methylpenta-2,4-dien-1-imine
CID 132198225
(E)-N,3-dimethyl-2-methylsulfonylpent-2-en-1-imine
CID 142030276
(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 (2E)-N,3-dimethyl-2-methylsulfonylpenta-2,4-dien-1-imine?
The IUPAC name of (2E)-N,3-dimethyl-2-methylsulfonylpenta-2,4-dien-1-imine (CID 142030269) is (2E)-N,3-dimethyl-2-methylsulfonylpenta-2,4-dien-1-imine.
What is the SMILES notation for (2E)-N,3-dimethyl-2-methylsulfonylpenta-2,4-dien-1-imine?
The canonical SMILES for (2E)-N,3-dimethyl-2-methylsulfonylpenta-2,4-dien-1-imine is C=C/C(C)=C(\C=N\C)S(C)(=O)=O.
What is the InChIKey of (2E)-N,3-dimethyl-2-methylsulfonylpenta-2,4-dien-1-imine?
The InChIKey is WNIKSHMMNLJLBU-KHHFIZIMSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-5-7(2)8(6-9-3)12(4,10)11/h5-6H,1H2,2-4H3/b8-7+,9-6+.
What are the key properties of (2E)-N,3-dimethyl-2-methylsulfonylpenta-2,4-dien-1-imine?
(2E)-N,3-dimethyl-2-methylsulfonylpenta-2,4-dien-1-imine has a molecular weight of 187.26 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N,3-dimethyl-2-methylsulfonylpenta-2,4-dien-1-imine is sourced from PubChem (CID 142030269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).