2-[4-(4-acetylsulfanylbut-1-enyl)phenoxy]acetic acid

C14H16O4S — CID 170480704

IUPAC2-[4-(4-acetylsulfanylbut-1-enyl)phenoxy]acetic acid
SMILESCC(=O)SCCC=Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C14H16O4S/c1-11(15)19-9-3-2-4-12-5-7-13(8-6-12)18-10-14(16)17/h2,4-8H,3,9-10H2,1H3,(H,16,17)
InChIKeySUMYKRDJOQDDJE-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.83
Rot. Bonds7

About 2-[4-(4-acetylsulfanylbut-1-enyl)phenoxy]acetic acid

2-[4-(4-acetylsulfanylbut-1-enyl)phenoxy]acetic acid (PubChem CID 170480704) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[4-(4-acetylsulfanylbut-1-enyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4-acetylsulfanylbut-1-enyl)phenoxy]acetic acid
PubChem CID170480704
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Name2-[4-(4-acetylsulfanylbut-1-enyl)phenoxy]acetic acid
SMILESCC(=O)SCCC=Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C14H16O4S/c1-11(15)19-9-3-2-4-12-5-7-13(8-6-12)18-10-14(16)17/h2,4-8H,3,9-10H2,1H3,(H,16,17)
InChIKeySUMYKRDJOQDDJE-UHFFFAOYSA-N
XLogP2.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate
CID 170479815
S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479705
S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
CID 170480216
2-[4-(4-acetylsulfanylbut-1-enyl)-2-fluorophenyl]acetic acid
CID 170480631
tert-butyl 4-(4-acetylsulfanylbut-1-enyl)benzoate
CID 170481035
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
CID 170480387
5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid
CID 170480540
S-[4-(3-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479718
S-[4-(4-butylphenyl)but-3-enyl] ethanethioate
CID 170480340
S-[4-[4-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479991
5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid
CID 170481223
2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid
CID 5377973

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylsulfanylbut-1-enyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(4-acetylsulfanylbut-1-enyl)phenoxy]acetic acid (CID 170480704) is 2-[4-(4-acetylsulfanylbut-1-enyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(4-acetylsulfanylbut-1-enyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(4-acetylsulfanylbut-1-enyl)phenoxy]acetic acid is CC(=O)SCCC=Cc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-(4-acetylsulfanylbut-1-enyl)phenoxy]acetic acid?
The InChIKey is SUMYKRDJOQDDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-11(15)19-9-3-2-4-12-5-7-13(8-6-12)18-10-14(16)17/h2,4-8H,3,9-10H2,1H3,(H,16,17).
What are the key properties of 2-[4-(4-acetylsulfanylbut-1-enyl)phenoxy]acetic acid?
2-[4-(4-acetylsulfanylbut-1-enyl)phenoxy]acetic acid has a molecular weight of 280.35 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylsulfanylbut-1-enyl)phenoxy]acetic acid is sourced from PubChem (CID 170480704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).