4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid

C14H16O3S — CID 170480397

IUPAC4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid
SMILESCC(=O)SCCC=Cc1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H16O3S/c1-10-9-13(14(16)17)7-6-12(10)5-3-4-8-18-11(2)15/h3,5-7,9H,4,8H2,1-2H3,(H,16,17)
InChIKeyAJNYRCYEMGGWRG-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.38
Rot. Bonds5

About 4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid

4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid (PubChem CID 170480397) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid
PubChem CID170480397
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid
SMILESCC(=O)SCCC=Cc1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H16O3S/c1-10-9-13(14(16)17)7-6-12(10)5-3-4-8-18-11(2)15/h3,5-7,9H,4,8H2,1-2H3,(H,16,17)
InChIKeyAJNYRCYEMGGWRG-UHFFFAOYSA-N
XLogP3.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
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

3-methyl-4-(4-oxobut-1-enyl)benzoic acid
CID 170482131
2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid
CID 170480181
S-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate
CID 170481160
S-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate
CID 170479823
S-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate
CID 170480650
2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid
CID 170480370
butane;3-methyl-4-[(Z)-prop-1-enyl]benzoic acid
CID 145106644
S-[4-(6-amino-2-methyl-3-pyridinyl)but-3-enyl] ethanethioate
CID 170479745
S-[4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480614
S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate
CID 170479646
5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid
CID 170481239
S-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170481235

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid?
The IUPAC name of 4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid (CID 170480397) is 4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid?
The canonical SMILES for 4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid is CC(=O)SCCC=Cc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid?
The InChIKey is AJNYRCYEMGGWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-10-9-13(14(16)17)7-6-12(10)5-3-4-8-18-11(2)15/h3,5-7,9H,4,8H2,1-2H3,(H,16,17).
What are the key properties of 4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid?
4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid has a molecular weight of 264.35 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid is sourced from PubChem (CID 170480397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).