(2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfonyl iodide

C11H16INO2S — CID 134552941

IUPAC(2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfonyl iodide
SMILESC=C(/C=N/C(C)=C\C)/C(C)=C(\C)S(=O)(=O)I
InChIInChI=1S/C11H16INO2S/c1-6-9(3)13-7-8(2)10(4)11(5)16(12,14)15/h6-7H,2H2,1,3-5H3/b9-6-,11-10+,13-7+
InChIKeyHZKZCIGRZSEQIG-OATGDJTBSA-N
MW353.23 g/mol
LogP3.60
Rot. Bonds4

About (2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfonyl iodide

(2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfonyl iodide (PubChem CID 134552941) has the molecular formula C11H16INO2S and a molecular weight of 353.23 g/mol. Its IUPAC name is (2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfonyl iodide.

Molecular Properties

Compound Name(2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfonyl iodide
PubChem CID134552941
Molecular FormulaC11H16INO2S
Molecular Weight353.23 g/mol
Exact Mass352.99
IUPAC Name(2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfonyl iodide
SMILESC=C(/C=N/C(C)=C\C)/C(C)=C(\C)S(=O)(=O)I
InChIInChI=1S/C11H16INO2S/c1-6-9(3)13-7-8(2)10(4)11(5)16(12,14)15/h6-7H,2H2,1,3-5H3/b9-6-,11-10+,13-7+
InChIKeyHZKZCIGRZSEQIG-OATGDJTBSA-N
XLogP3.60
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfonyl iodide?
The IUPAC name of (2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfonyl iodide (CID 134552941) is (2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfonyl iodide.
What is the SMILES notation for (2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfonyl iodide?
The canonical SMILES for (2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfonyl iodide is C=C(/C=N/C(C)=C\C)/C(C)=C(\C)S(=O)(=O)I.
What is the InChIKey of (2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfonyl iodide?
The InChIKey is HZKZCIGRZSEQIG-OATGDJTBSA-N. The full InChI is InChI=1S/C11H16INO2S/c1-6-9(3)13-7-8(2)10(4)11(5)16(12,14)15/h6-7H,2H2,1,3-5H3/b9-6-,11-10+,13-7+.
What are the key properties of (2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfonyl iodide?
(2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfonyl iodide has a molecular weight of 353.23 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfonyl iodide is sourced from PubChem (CID 134552941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).