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

C11H17NO2S — CID 142359237

IUPAC(2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfinic acid
SMILESC=C(/C=N/C(C)=C\C)/C(C)=C(\C)S(=O)O
InChIInChI=1S/C11H17NO2S/c1-6-9(3)12-7-8(2)10(4)11(5)15(13)14/h6-7H,2H2,1,3-5H3,(H,13,14)/b9-6-,11-10+,12-7+
InChIKeyNOSQKFSETHEFEU-YLRKFWRJSA-N
MW227.33 g/mol
LogP3.05
Rot. Bonds4

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

(2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfinic acid (PubChem CID 142359237) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is (2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfinic acid.

Molecular Properties

Compound Name(2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfinic acid
PubChem CID142359237
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name(2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfinic acid
SMILESC=C(/C=N/C(C)=C\C)/C(C)=C(\C)S(=O)O
InChIInChI=1S/C11H17NO2S/c1-6-9(3)12-7-8(2)10(4)11(5)15(13)14/h6-7H,2H2,1,3-5H3,(H,13,14)/b9-6-,11-10+,12-7+
InChIKeyNOSQKFSETHEFEU-YLRKFWRJSA-N
XLogP3.05
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', '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-sulfinic acid?
The IUPAC name of (2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfinic acid (CID 142359237) is (2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfinic acid.
What is the SMILES notation for (2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfinic acid?
The canonical SMILES for (2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfinic acid is C=C(/C=N/C(C)=C\C)/C(C)=C(\C)S(=O)O.
What is the InChIKey of (2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfinic acid?
The InChIKey is NOSQKFSETHEFEU-YLRKFWRJSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-6-9(3)12-7-8(2)10(4)11(5)15(13)14/h6-7H,2H2,1,3-5H3,(H,13,14)/b9-6-,11-10+,12-7+.
What are the key properties of (2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfinic acid?
(2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfinic acid has a molecular weight of 227.33 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 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-sulfinic acid is sourced from PubChem (CID 142359237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).