S-[4-(4-acetyl-3-chlorophenyl)but-3-enyl] ethanethioate

C14H15ClO2S — CID 170480416

IUPACS-[4-(4-acetyl-3-chlorophenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(C(C)=O)c(Cl)c1
InChIInChI=1S/C14H15ClO2S/c1-10(16)13-7-6-12(9-14(13)15)5-3-4-8-18-11(2)17/h3,5-7,9H,4,8H2,1-2H3
InChIKeyLEPYNHPYDSGQLG-UHFFFAOYSA-N
MW282.79 g/mol
LogP4.23
Rot. Bonds5

About S-[4-(4-acetyl-3-chlorophenyl)but-3-enyl] ethanethioate

S-[4-(4-acetyl-3-chlorophenyl)but-3-enyl] ethanethioate (PubChem CID 170480416) has the molecular formula C14H15ClO2S and a molecular weight of 282.79 g/mol. Its IUPAC name is S-[4-(4-acetyl-3-chlorophenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4-acetyl-3-chlorophenyl)but-3-enyl] ethanethioate
PubChem CID170480416
Molecular FormulaC14H15ClO2S
Molecular Weight282.79 g/mol
Exact Mass282.05
IUPAC NameS-[4-(4-acetyl-3-chlorophenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(C(C)=O)c(Cl)c1
InChIInChI=1S/C14H15ClO2S/c1-10(16)13-7-6-12(9-14(13)15)5-3-4-8-18-11(2)17/h3,5-7,9H,4,8H2,1-2H3
InChIKeyLEPYNHPYDSGQLG-UHFFFAOYSA-N
XLogP4.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.79
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-(4-acetyl-3-chlorophenyl)but-3-enal
CID 170482150
1-[4-(3-bromoprop-1-enyl)-2-chlorophenyl]ethanone
CID 169475753
S-[4-(3-chloro-5-hydroxyphenyl)but-3-enyl] ethanethioate
CID 170479685
5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid
CID 170480540
5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid
CID 170481223
S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479705
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
CID 170480387
S-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate
CID 170480030
S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
CID 170480216
S-[4-(3-formylphenyl)but-3-enyl] ethanethioate
CID 170479709
S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate
CID 170479815
2-[4-(4-acetylsulfanylbut-1-enyl)-2-fluorophenyl]acetic acid
CID 170480631

Frequently Asked Questions

What is the IUPAC name of S-[4-(4-acetyl-3-chlorophenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(4-acetyl-3-chlorophenyl)but-3-enyl] ethanethioate (CID 170480416) is S-[4-(4-acetyl-3-chlorophenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(4-acetyl-3-chlorophenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(4-acetyl-3-chlorophenyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc(C(C)=O)c(Cl)c1.
What is the InChIKey of S-[4-(4-acetyl-3-chlorophenyl)but-3-enyl] ethanethioate?
The InChIKey is LEPYNHPYDSGQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO2S/c1-10(16)13-7-6-12(9-14(13)15)5-3-4-8-18-11(2)17/h3,5-7,9H,4,8H2,1-2H3.
What are the key properties of S-[4-(4-acetyl-3-chlorophenyl)but-3-enyl] ethanethioate?
S-[4-(4-acetyl-3-chlorophenyl)but-3-enyl] ethanethioate has a molecular weight of 282.79 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-acetyl-3-chlorophenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).