ethyl 2-(4-chlorophenyl)sulfanylpenta-3,4-dienoate

C13H13ClO2S — CID 132546120

IUPACethyl 2-(4-chlorophenyl)sulfanylpenta-3,4-dienoate
SMILESC=C=CC(Sc1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C13H13ClO2S/c1-3-5-12(13(15)16-4-2)17-11-8-6-10(14)7-9-11/h5-9,12H,1,4H2,2H3
InChIKeySZVXUWMBQYQAFU-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.70
Rot. Bonds5

About ethyl 2-(4-chlorophenyl)sulfanylpenta-3,4-dienoate

ethyl 2-(4-chlorophenyl)sulfanylpenta-3,4-dienoate (PubChem CID 132546120) has the molecular formula C13H13ClO2S and a molecular weight of 268.77 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)sulfanylpenta-3,4-dienoate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)sulfanylpenta-3,4-dienoate
PubChem CID132546120
Molecular FormulaC13H13ClO2S
Molecular Weight268.77 g/mol
Exact Mass268.03
IUPAC Nameethyl 2-(4-chlorophenyl)sulfanylpenta-3,4-dienoate
SMILESC=C=CC(Sc1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C13H13ClO2S/c1-3-5-12(13(15)16-4-2)17-11-8-6-10(14)7-9-11/h5-9,12H,1,4H2,2H3
InChIKeySZVXUWMBQYQAFU-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(4-chlorophenyl)sulfanylpenta-3,4-dienoate 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

2-((4-Chlorophenyl)sulfanyl)acetic acid
CID 55471
3-[(4-Chlorophenyl)sulfanyl]propanoic acid
CID 237756
Methyl 2-(4-chlorophenylthio)acetate
CID 246210
2-[(4-Chlorophenyl)sulfanyl]propanoic acid
CID 2757870
3-((2-Chlorophenyl)sulfanyl)propanoic acid
CID 2380457
1-[(4-Chlorophenyl)sulfanyl]propan-2-one
CID 321746
Ethyl 3-phenylthiopropionate
CID 320403
2-((4-Chlorophenyl)thio)-2-methylpropanoic acid
CID 28530
Methyl 2-(4-chlorobenzenesulfonyl)acetate
CID 868600
3-[(3-Chlorophenyl)sulfanyl]propanoic acid
CID 24279135
3-[(4-Chlorophenyl)thio]pentane-2,4-dione
CID 722646
2-[(2-Chlorophenyl)sulfanyl]propanoic acid
CID 16782635

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)sulfanylpenta-3,4-dienoate?
The IUPAC name of ethyl 2-(4-chlorophenyl)sulfanylpenta-3,4-dienoate (CID 132546120) is ethyl 2-(4-chlorophenyl)sulfanylpenta-3,4-dienoate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)sulfanylpenta-3,4-dienoate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)sulfanylpenta-3,4-dienoate is C=C=CC(Sc1ccc(Cl)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-(4-chlorophenyl)sulfanylpenta-3,4-dienoate?
The InChIKey is SZVXUWMBQYQAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2S/c1-3-5-12(13(15)16-4-2)17-11-8-6-10(14)7-9-11/h5-9,12H,1,4H2,2H3.
What are the key properties of ethyl 2-(4-chlorophenyl)sulfanylpenta-3,4-dienoate?
ethyl 2-(4-chlorophenyl)sulfanylpenta-3,4-dienoate has a molecular weight of 268.77 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)sulfanylpenta-3,4-dienoate is sourced from PubChem (CID 132546120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).