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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)propane-1,2-dione
CID 14895408
2-[(S)-amino(hydroxy)methyl]-1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
CID 97049733
2-chloro-1-(4-chlorophenyl)prop-2-en-1-one;methanol
CID 143536672
1-chloro-4-[(3Z)-penta-1,3-dien-3-yl]benzene
CID 58174508
1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one
CID 18981011
1-(4-chlorophenyl)-2-methylprop-2-en-1-one;N-methylmethanamine
CID 70493834
2-(4-chlorophenyl)-2-oxoacetate
CID 18626556
2-(4-chlorophenyl)-N,N-dimethyl-2-oxoacetamide
CID 82113368
(2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one
CID 145155044
1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
CID 71412264
1-(4-chlorophenyl)-2-(dimethylaminomethylidene)-4-ethyl-4-methylhexane-1,3-dione
CID 67639179
methyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate
CID 24808600

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).