2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid

C13H14O3S — CID 169457468

IUPAC2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid
SMILESCC(=O)SCC=Cc1c(C)cccc1C(=O)O
InChIInChI=1S/C13H14O3S/c1-9-5-3-6-12(13(15)16)11(9)7-4-8-17-10(2)14/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyRAFRYSQJVMBBAW-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.99
Rot. Bonds4

About 2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid

2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid (PubChem CID 169457468) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid
PubChem CID169457468
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid
SMILESCC(=O)SCC=Cc1c(C)cccc1C(=O)O
InChIInChI=1S/C13H14O3S/c1-9-5-3-6-12(13(15)16)11(9)7-4-8-17-10(2)14/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyRAFRYSQJVMBBAW-UHFFFAOYSA-N
XLogP2.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.99
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-(3-aminoprop-1-enyl)-3-methylbenzoic acid
CID 169463784
S-[3-(2-cyano-6-methylphenyl)prop-2-enyl] ethanethioate
CID 169457226
3-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478584
S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate
CID 170479646
S-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate
CID 169458314
2-(4-acetylsulfanylbut-1-enyl)-3-aminobenzoic acid
CID 170480547
S-[3-(4-hydroxy-2,6-dimethylphenyl)prop-2-enyl] ethanethioate
CID 169457133
S-(3-anthracen-9-ylprop-2-enyl) ethanethioate
CID 169458206
S-[3-(2-chloro-6-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458402
2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid
CID 169457797
S-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate
CID 169456739
methyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate
CID 169457859

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid?
The IUPAC name of 2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid (CID 169457468) is 2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid.
What is the SMILES notation for 2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid?
The canonical SMILES for 2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid is CC(=O)SCC=Cc1c(C)cccc1C(=O)O.
What is the InChIKey of 2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid?
The InChIKey is RAFRYSQJVMBBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-9-5-3-6-12(13(15)16)11(9)7-4-8-17-10(2)14/h3-7H,8H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid?
2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid has a molecular weight of 250.32 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid is sourced from PubChem (CID 169457468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).