S-methyl (2E)-2-(4-chlorobenzoyl)penta-2,4-dienethioate

C13H11ClO2S — CID 10333170

IUPACS-methyl (2E)-2-(4-chlorobenzoyl)penta-2,4-dienethioate
SMILESC=C/C=C(/C(=O)SC)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClO2S/c1-3-4-11(13(16)17-2)12(15)9-5-7-10(14)8-6-9/h3-8H,1H2,2H3/b11-4+
InChIKeyNLRQGWFCVBGLCU-NYYWCZLTSA-N
MW266.75 g/mol
LogP3.52
Rot. Bonds4

About S-methyl (2E)-2-(4-chlorobenzoyl)penta-2,4-dienethioate

S-methyl (2E)-2-(4-chlorobenzoyl)penta-2,4-dienethioate (PubChem CID 10333170) has the molecular formula C13H11ClO2S and a molecular weight of 266.75 g/mol. Its IUPAC name is S-methyl (2E)-2-(4-chlorobenzoyl)penta-2,4-dienethioate.

Molecular Properties

Compound NameS-methyl (2E)-2-(4-chlorobenzoyl)penta-2,4-dienethioate
PubChem CID10333170
Molecular FormulaC13H11ClO2S
Molecular Weight266.75 g/mol
Exact Mass266.02
IUPAC NameS-methyl (2E)-2-(4-chlorobenzoyl)penta-2,4-dienethioate
SMILESC=C/C=C(/C(=O)SC)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClO2S/c1-3-4-11(13(16)17-2)12(15)9-5-7-10(14)8-6-9/h3-8H,1H2,2H3/b11-4+
InChIKeyNLRQGWFCVBGLCU-NYYWCZLTSA-N
XLogP3.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-methyl (2E)-2-(4-chlorobenzoyl)penta-2,4-dienethioate?
The IUPAC name of S-methyl (2E)-2-(4-chlorobenzoyl)penta-2,4-dienethioate (CID 10333170) is S-methyl (2E)-2-(4-chlorobenzoyl)penta-2,4-dienethioate.
What is the SMILES notation for S-methyl (2E)-2-(4-chlorobenzoyl)penta-2,4-dienethioate?
The canonical SMILES for S-methyl (2E)-2-(4-chlorobenzoyl)penta-2,4-dienethioate is C=C/C=C(/C(=O)SC)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of S-methyl (2E)-2-(4-chlorobenzoyl)penta-2,4-dienethioate?
The InChIKey is NLRQGWFCVBGLCU-NYYWCZLTSA-N. The full InChI is InChI=1S/C13H11ClO2S/c1-3-4-11(13(16)17-2)12(15)9-5-7-10(14)8-6-9/h3-8H,1H2,2H3/b11-4+.
What are the key properties of S-methyl (2E)-2-(4-chlorobenzoyl)penta-2,4-dienethioate?
S-methyl (2E)-2-(4-chlorobenzoyl)penta-2,4-dienethioate has a molecular weight of 266.75 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2E)-2-(4-chlorobenzoyl)penta-2,4-dienethioate is sourced from PubChem (CID 10333170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).