5-acetylsulfanyl-2-methylbenzene-1,3-dicarboxylic acid

C11H10O5S — CID 151264615

IUPAC5-acetylsulfanyl-2-methylbenzene-1,3-dicarboxylic acid
SMILESCC(=O)Sc1cc(C(=O)O)c(C)c(C(=O)O)c1
InChIInChI=1S/C11H10O5S/c1-5-8(10(13)14)3-7(17-6(2)12)4-9(5)11(15)16/h3-4H,1-2H3,(H,13,14)(H,15,16)
InChIKeyNVBOFUBYGUWPDQ-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.03
Rot. Bonds3

About 5-acetylsulfanyl-2-methylbenzene-1,3-dicarboxylic acid

5-acetylsulfanyl-2-methylbenzene-1,3-dicarboxylic acid (PubChem CID 151264615) has the molecular formula C11H10O5S and a molecular weight of 254.26 g/mol. Its IUPAC name is 5-acetylsulfanyl-2-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-acetylsulfanyl-2-methylbenzene-1,3-dicarboxylic acid
PubChem CID151264615
Molecular FormulaC11H10O5S
Molecular Weight254.26 g/mol
Exact Mass254.02
IUPAC Name5-acetylsulfanyl-2-methylbenzene-1,3-dicarboxylic acid
SMILESCC(=O)Sc1cc(C(=O)O)c(C)c(C(=O)O)c1
InChIInChI=1S/C11H10O5S/c1-5-8(10(13)14)3-7(17-6(2)12)4-9(5)11(15)16/h3-4H,1-2H3,(H,13,14)(H,15,16)
InChIKeyNVBOFUBYGUWPDQ-UHFFFAOYSA-N
XLogP2.03
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(Methylthio)benzoic acid
CID 83230
3-(Methylthio)benzoic Acid
CID 220329
4-(Ethylthio)benzoic acid
CID 83231
Benzoic acid, 4-((5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)thio)-
CID 3025917
4'-(Methylthio)(1,1'-biphenyl)-3-carboxylic acid
CID 2760067
4-[(1-Carboxypropyl)thio]benzoic acid
CID 2876026
8-((1-Carboxyethyl)thio)-1-naphthoic acid
CID 2946575
1,3-Benzenedicarboxylic acid, 2-[(1,1-dimethylethyl)sulfonyl]-
CID 658728
4-((Carboxymethyl)thio)benzoic acid
CID 4249593
5-(2,6-Dimethylphenyl)thiophene-2-carboxylic acid
CID 162540424
3-[(Carboxymethyl)thio]benzoic acid
CID 747735
2-Butylbenzene-1,3-dicarboxylic acid
CID 1770912

Frequently Asked Questions

What is the IUPAC name of 5-acetylsulfanyl-2-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-acetylsulfanyl-2-methylbenzene-1,3-dicarboxylic acid (CID 151264615) is 5-acetylsulfanyl-2-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-acetylsulfanyl-2-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-acetylsulfanyl-2-methylbenzene-1,3-dicarboxylic acid is CC(=O)Sc1cc(C(=O)O)c(C)c(C(=O)O)c1.
What is the InChIKey of 5-acetylsulfanyl-2-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is NVBOFUBYGUWPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5S/c1-5-8(10(13)14)3-7(17-6(2)12)4-9(5)11(15)16/h3-4H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 5-acetylsulfanyl-2-methylbenzene-1,3-dicarboxylic acid?
5-acetylsulfanyl-2-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 254.26 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetylsulfanyl-2-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 151264615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).