3-acetyl-4-methylsulfanylbenzoic acid

C10H10O3S — CID 22745163

IUPAC3-acetyl-4-methylsulfanylbenzoic acid
SMILESCSc1ccc(C(=O)O)cc1C(C)=O
InChIInChI=1S/C10H10O3S/c1-6(11)8-5-7(10(12)13)3-4-9(8)14-2/h3-5H,1-2H3,(H,12,13)
InChIKeyZBJFOADJADBLCI-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.31
Rot. Bonds3

About 3-acetyl-4-methylsulfanylbenzoic acid

3-acetyl-4-methylsulfanylbenzoic acid (PubChem CID 22745163) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is 3-acetyl-4-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name3-acetyl-4-methylsulfanylbenzoic acid
PubChem CID22745163
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Name3-acetyl-4-methylsulfanylbenzoic acid
SMILESCSc1ccc(C(=O)O)cc1C(C)=O
InChIInChI=1S/C10H10O3S/c1-6(11)8-5-7(10(12)13)3-4-9(8)14-2/h3-5H,1-2H3,(H,12,13)
InChIKeyZBJFOADJADBLCI-UHFFFAOYSA-N
XLogP2.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-bromopropanoyl)-4-methylsulfanylbenzoic acid
CID 134649959
3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid
CID 134649969
4-bromo-3-methylsulfanylbenzoic acid
CID 86047371
1-(2-methylsulfanyl-5-nitrophenyl)ethanone
CID 607341
1-(3-methyl-4-methylsulfanylphenyl)ethanone
CID 70350820
1-[2-methylsulfanyl-5-(2,4,6-trimethylphenyl)phenyl]ethanone
CID 123808570
3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid
CID 23204630
4-methyl-5-methylsulfanylbenzene-1,3-dicarboxylic acid
CID 174859603
3-acetyl-4-(2-methylpropoxy)benzoic acid
CID 97033854
2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid
CID 23586491
2-methylsulfanyl-5-(trifluoromethylsulfanyl)benzoic acid
CID 177144720
4-acetyl-3-phenylbenzoic acid
CID 139966982

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-methylsulfanylbenzoic acid?
The IUPAC name of 3-acetyl-4-methylsulfanylbenzoic acid (CID 22745163) is 3-acetyl-4-methylsulfanylbenzoic acid.
What is the SMILES notation for 3-acetyl-4-methylsulfanylbenzoic acid?
The canonical SMILES for 3-acetyl-4-methylsulfanylbenzoic acid is CSc1ccc(C(=O)O)cc1C(C)=O.
What is the InChIKey of 3-acetyl-4-methylsulfanylbenzoic acid?
The InChIKey is ZBJFOADJADBLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c1-6(11)8-5-7(10(12)13)3-4-9(8)14-2/h3-5H,1-2H3,(H,12,13).
What are the key properties of 3-acetyl-4-methylsulfanylbenzoic acid?
3-acetyl-4-methylsulfanylbenzoic acid has a molecular weight of 210.25 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-methylsulfanylbenzoic acid is sourced from PubChem (CID 22745163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).