3-(2-methylphenyl)sulfinylpropanoic acid

C10H12O3S — CID 61303171

IUPAC3-(2-methylphenyl)sulfinylpropanoic acid
SMILESCc1ccccc1S(=O)CCC(=O)O
InChIInChI=1S/C10H12O3S/c1-8-4-2-3-5-9(8)14(13)7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKeyZOUPBNGDARDLGI-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.58
Rot. Bonds4

About 3-(2-methylphenyl)sulfinylpropanoic acid

3-(2-methylphenyl)sulfinylpropanoic acid (PubChem CID 61303171) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 3-(2-methylphenyl)sulfinylpropanoic acid.

Molecular Properties

Compound Name3-(2-methylphenyl)sulfinylpropanoic acid
PubChem CID61303171
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name3-(2-methylphenyl)sulfinylpropanoic acid
SMILESCc1ccccc1S(=O)CCC(=O)O
InChIInChI=1S/C10H12O3S/c1-8-4-2-3-5-9(8)14(13)7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKeyZOUPBNGDARDLGI-UHFFFAOYSA-N
XLogP1.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-hydroxyphenyl)sulfinylpropanoic acid
CID 84680335
methyl 3-(2-methylphenyl)sulfinylpropanoate
CID 61303374
tert-butyl 3-(2-methylphenyl)sulfinylpropanoate
CID 116662500
1-methyl-2-[(2-methylphenyl)sulfinylmethylsulfinyl]benzene
CID 163864796
1-(2-methylphenyl)sulfinylbutan-2-one
CID 64641154
3-(2,4-dimethylphenyl)sulfinyl-1-phenylpropan-1-one
CID 116694903
5-(2-methoxyphenyl)sulfinylpentanoic acid
CID 61290365
2-(2-methylphenyl)sulfinyl-1-(2,4,5-trimethylphenyl)ethanone
CID 64638938
2-hydroxy-5-[2-(2-methylphenyl)sulfinylethoxy]benzoic acid
CID 57085368
1-(4-bromophenyl)-2-(2-methylphenyl)sulfinylethanone
CID 64638337
3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfinylpropanoic acid
CID 123114275
4-(2-nitrophenyl)sulfinylbutanoic acid
CID 61303159

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)sulfinylpropanoic acid?
The IUPAC name of 3-(2-methylphenyl)sulfinylpropanoic acid (CID 61303171) is 3-(2-methylphenyl)sulfinylpropanoic acid.
What is the SMILES notation for 3-(2-methylphenyl)sulfinylpropanoic acid?
The canonical SMILES for 3-(2-methylphenyl)sulfinylpropanoic acid is Cc1ccccc1S(=O)CCC(=O)O.
What is the InChIKey of 3-(2-methylphenyl)sulfinylpropanoic acid?
The InChIKey is ZOUPBNGDARDLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-8-4-2-3-5-9(8)14(13)7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12).
What are the key properties of 3-(2-methylphenyl)sulfinylpropanoic acid?
3-(2-methylphenyl)sulfinylpropanoic acid has a molecular weight of 212.27 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)sulfinylpropanoic acid is sourced from PubChem (CID 61303171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).