4-methylsulfanyl-2-propanoylbenzoic acid

C11H12O3S — CID 134649977

IUPAC4-methylsulfanyl-2-propanoylbenzoic acid
SMILESCCC(=O)c1cc(SC)ccc1C(=O)O
InChIInChI=1S/C11H12O3S/c1-3-10(12)9-6-7(15-2)4-5-8(9)11(13)14/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyBQHBTZVCLANWBG-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.70
Rot. Bonds4

About 4-methylsulfanyl-2-propanoylbenzoic acid

4-methylsulfanyl-2-propanoylbenzoic acid (PubChem CID 134649977) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 4-methylsulfanyl-2-propanoylbenzoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-propanoylbenzoic acid
PubChem CID134649977
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name4-methylsulfanyl-2-propanoylbenzoic acid
SMILESCCC(=O)c1cc(SC)ccc1C(=O)O
InChIInChI=1S/C11H12O3S/c1-3-10(12)9-6-7(15-2)4-5-8(9)11(13)14/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyBQHBTZVCLANWBG-UHFFFAOYSA-N
XLogP2.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 118838008
1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one
CID 170836497
ethane;2-hydroxy-5-methylsulfanylbenzoic acid
CID 142393561
4-tert-butylsulfanylphthalic acid
CID 59058010
4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid
CID 21273771
2-(2,2-dimethylpropanoyl)-5-propanoylterephthalic acid
CID 70908358
2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid
CID 139637817
5-methylsulfanyl-2-trimethylsilyloxybenzoic acid
CID 167737530
4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen
CID 175195962
2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid
CID 53226428
2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid
CID 91876309
2-hydroxy-2-(3-methylsulfanyl-4-propanoylphenyl)acetic acid
CID 134657808

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-propanoylbenzoic acid?
The IUPAC name of 4-methylsulfanyl-2-propanoylbenzoic acid (CID 134649977) is 4-methylsulfanyl-2-propanoylbenzoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-propanoylbenzoic acid?
The canonical SMILES for 4-methylsulfanyl-2-propanoylbenzoic acid is CCC(=O)c1cc(SC)ccc1C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-propanoylbenzoic acid?
The InChIKey is BQHBTZVCLANWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-3-10(12)9-6-7(15-2)4-5-8(9)11(13)14/h4-6H,3H2,1-2H3,(H,13,14).
What are the key properties of 4-methylsulfanyl-2-propanoylbenzoic acid?
4-methylsulfanyl-2-propanoylbenzoic acid has a molecular weight of 224.28 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-propanoylbenzoic acid is sourced from PubChem (CID 134649977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).