(2E,4E)-6-(4-chlorophenyl)sulfanyl-N-hydroxyhexa-2,4-dienamide

C12H12ClNO2S — CID 10378404

IUPAC(2E,4E)-6-(4-chlorophenyl)sulfanyl-N-hydroxyhexa-2,4-dienamide
SMILESO=C(/C=C/C=C/CSc1ccc(Cl)cc1)NO
InChIInChI=1S/C12H12ClNO2S/c13-10-5-7-11(8-6-10)17-9-3-1-2-4-12(15)14-16/h1-8,16H,9H2,(H,14,15)/b3-1+,4-2+
InChIKeyPERSSGOZVHZNBC-ZPUQHVIOSA-N
MW269.75 g/mol
LogP3.05
Rot. Bonds5

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

(2E,4E)-6-(4-chlorophenyl)sulfanyl-N-hydroxyhexa-2,4-dienamide (PubChem CID 10378404) has the molecular formula C12H12ClNO2S and a molecular weight of 269.75 g/mol. Its IUPAC name is (2E,4E)-6-(4-chlorophenyl)sulfanyl-N-hydroxyhexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-6-(4-chlorophenyl)sulfanyl-N-hydroxyhexa-2,4-dienamide
PubChem CID10378404
Molecular FormulaC12H12ClNO2S
Molecular Weight269.75 g/mol
Exact Mass269.03
IUPAC Name(2E,4E)-6-(4-chlorophenyl)sulfanyl-N-hydroxyhexa-2,4-dienamide
SMILESO=C(/C=C/C=C/CSc1ccc(Cl)cc1)NO
InChIInChI=1S/C12H12ClNO2S/c13-10-5-7-11(8-6-10)17-9-3-1-2-4-12(15)14-16/h1-8,16H,9H2,(H,14,15)/b3-1+,4-2+
InChIKeyPERSSGOZVHZNBC-ZPUQHVIOSA-N
XLogP3.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 53.05
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-(4-chlorophenyl)sulfanyl-N-hydroxyhexa-2,4-dienamide?
The IUPAC name of (2E,4E)-6-(4-chlorophenyl)sulfanyl-N-hydroxyhexa-2,4-dienamide (CID 10378404) is (2E,4E)-6-(4-chlorophenyl)sulfanyl-N-hydroxyhexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-6-(4-chlorophenyl)sulfanyl-N-hydroxyhexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-6-(4-chlorophenyl)sulfanyl-N-hydroxyhexa-2,4-dienamide is O=C(/C=C/C=C/CSc1ccc(Cl)cc1)NO.
What is the InChIKey of (2E,4E)-6-(4-chlorophenyl)sulfanyl-N-hydroxyhexa-2,4-dienamide?
The InChIKey is PERSSGOZVHZNBC-ZPUQHVIOSA-N. The full InChI is InChI=1S/C12H12ClNO2S/c13-10-5-7-11(8-6-10)17-9-3-1-2-4-12(15)14-16/h1-8,16H,9H2,(H,14,15)/b3-1+,4-2+.
What are the key properties of (2E,4E)-6-(4-chlorophenyl)sulfanyl-N-hydroxyhexa-2,4-dienamide?
(2E,4E)-6-(4-chlorophenyl)sulfanyl-N-hydroxyhexa-2,4-dienamide has a molecular weight of 269.75 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-(4-chlorophenyl)sulfanyl-N-hydroxyhexa-2,4-dienamide is sourced from PubChem (CID 10378404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).