2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid

C13H13ClO3S — CID 169457724

IUPAC2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid
SMILESCC(=O)SCC=Cc1cc(Cl)ccc1CC(=O)O
InChIInChI=1S/C13H13ClO3S/c1-9(15)18-6-2-3-10-7-12(14)5-4-11(10)8-13(16)17/h2-5,7H,6,8H2,1H3,(H,16,17)
InChIKeyYBKVBOMPPATTND-UHFFFAOYSA-N
MW284.76 g/mol
LogP3.26
Rot. Bonds5

About 2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid

2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid (PubChem CID 169457724) has the molecular formula C13H13ClO3S and a molecular weight of 284.76 g/mol. Its IUPAC name is 2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid
PubChem CID169457724
Molecular FormulaC13H13ClO3S
Molecular Weight284.76 g/mol
Exact Mass284.03
IUPAC Name2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid
SMILESCC(=O)SCC=Cc1cc(Cl)ccc1CC(=O)O
InChIInChI=1S/C13H13ClO3S/c1-9(15)18-6-2-3-10-7-12(14)5-4-11(10)8-13(16)17/h2-5,7H,6,8H2,1H3,(H,16,17)
InChIKeyYBKVBOMPPATTND-UHFFFAOYSA-N
XLogP3.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-acetylsulfanylprop-1-enyl)-5-chlorophenyl]acetic acid
CID 169457725
2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid
CID 169457720
S-[3-(4-chloro-2-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457076
S-[3-(6-chloro-1H-indol-3-yl)prop-2-enyl] ethanethioate
CID 169458583
S-[3-[2-(2-oxopropyl)phenyl]prop-2-enyl] ethanethioate
CID 169457525
S-[3-(2-chloro-5-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457201
S-[3-(2-chlorothiophen-3-yl)prop-2-enyl] ethanethioate
CID 169456579
3-[2-(3-acetylsulfanylprop-1-enyl)phenyl]propanoic acid
CID 169457748
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005
2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-chlorophenyl]acetic acid
CID 170805178
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
S-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457809

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid?
The IUPAC name of 2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid (CID 169457724) is 2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid.
What is the SMILES notation for 2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid?
The canonical SMILES for 2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid is CC(=O)SCC=Cc1cc(Cl)ccc1CC(=O)O.
What is the InChIKey of 2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid?
The InChIKey is YBKVBOMPPATTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3S/c1-9(15)18-6-2-3-10-7-12(14)5-4-11(10)8-13(16)17/h2-5,7H,6,8H2,1H3,(H,16,17).
What are the key properties of 2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid?
2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid has a molecular weight of 284.76 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid is sourced from PubChem (CID 169457724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).