(2E,4E)-6-(benzenesulfinyl)-N-hydroxyhexa-2,4-dienamide

C12H13NO3S — CID 11507090

IUPAC(2E,4E)-6-(benzenesulfinyl)-N-hydroxyhexa-2,4-dienamide
SMILESO=C(/C=C/C=C/CS(=O)c1ccccc1)NO
InChIInChI=1S/C12H13NO3S/c14-12(13-15)9-5-2-6-10-17(16)11-7-3-1-4-8-11/h1-9,15H,10H2,(H,13,14)/b6-2+,9-5+
InChIKeyAMMDUSYLWDSPTB-VDESZNBCSA-N
MW251.31 g/mol
LogP1.41
Rot. Bonds5

About (2E,4E)-6-(benzenesulfinyl)-N-hydroxyhexa-2,4-dienamide

(2E,4E)-6-(benzenesulfinyl)-N-hydroxyhexa-2,4-dienamide (PubChem CID 11507090) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is (2E,4E)-6-(benzenesulfinyl)-N-hydroxyhexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-6-(benzenesulfinyl)-N-hydroxyhexa-2,4-dienamide
PubChem CID11507090
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name(2E,4E)-6-(benzenesulfinyl)-N-hydroxyhexa-2,4-dienamide
SMILESO=C(/C=C/C=C/CS(=O)c1ccccc1)NO
InChIInChI=1S/C12H13NO3S/c14-12(13-15)9-5-2-6-10-17(16)11-7-3-1-4-8-11/h1-9,15H,10H2,(H,13,14)/b6-2+,9-5+
InChIKeyAMMDUSYLWDSPTB-VDESZNBCSA-N
XLogP1.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-(benzenesulfinyl)-N-hydroxyhexa-2,4-dienamide?
The IUPAC name of (2E,4E)-6-(benzenesulfinyl)-N-hydroxyhexa-2,4-dienamide (CID 11507090) is (2E,4E)-6-(benzenesulfinyl)-N-hydroxyhexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-6-(benzenesulfinyl)-N-hydroxyhexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-6-(benzenesulfinyl)-N-hydroxyhexa-2,4-dienamide is O=C(/C=C/C=C/CS(=O)c1ccccc1)NO.
What is the InChIKey of (2E,4E)-6-(benzenesulfinyl)-N-hydroxyhexa-2,4-dienamide?
The InChIKey is AMMDUSYLWDSPTB-VDESZNBCSA-N. The full InChI is InChI=1S/C12H13NO3S/c14-12(13-15)9-5-2-6-10-17(16)11-7-3-1-4-8-11/h1-9,15H,10H2,(H,13,14)/b6-2+,9-5+.
What are the key properties of (2E,4E)-6-(benzenesulfinyl)-N-hydroxyhexa-2,4-dienamide?
(2E,4E)-6-(benzenesulfinyl)-N-hydroxyhexa-2,4-dienamide has a molecular weight of 251.31 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-(benzenesulfinyl)-N-hydroxyhexa-2,4-dienamide is sourced from PubChem (CID 11507090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).