2-(2-methylphenyl)sulfanylpropanoic acid

C10H12O2S — CID 20985535

IUPAC2-(2-methylphenyl)sulfanylpropanoic acid
SMILESCc1ccccc1SC(C)C(=O)O
InChIInChI=1S/C10H12O2S/c1-7-5-3-4-6-9(7)13-8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)
InChIKeyRSWONZHBQRAOHE-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.56
Rot. Bonds3

About 2-(2-methylphenyl)sulfanylpropanoic acid

2-(2-methylphenyl)sulfanylpropanoic acid (PubChem CID 20985535) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanylpropanoic acid
PubChem CID20985535
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-(2-methylphenyl)sulfanylpropanoic acid
SMILESCc1ccccc1SC(C)C(=O)O
InChIInChI=1S/C10H12O2S/c1-7-5-3-4-6-9(7)13-8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)
InChIKeyRSWONZHBQRAOHE-UHFFFAOYSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methylphenyl)sulfanylpropanehydrazide
CID 63582156
2-(2,5-dimethylphenyl)sulfanylpropanoic acid
CID 16785629
2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid
CID 10444309
2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 62314732
2-(2-sulfamoylphenyl)sulfanylpropanoic acid
CID 43454192
2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid
CID 82023699
N-(4-aminophenyl)-2-(2-methylphenyl)sulfanylpropanamide
CID 60892180
1-(2-methylphenyl)sulfanylethyl carbamate
CID 70554819
2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119184330
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(2-methylphenyl)sulfanylpropanamide
CID 60561702
2-[2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119180729
3-(2-methylphenyl)sulfanylpentan-2-one
CID 165440104

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(2-methylphenyl)sulfanylpropanoic acid (CID 20985535) is 2-(2-methylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(2-methylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(2-methylphenyl)sulfanylpropanoic acid is Cc1ccccc1SC(C)C(=O)O.
What is the InChIKey of 2-(2-methylphenyl)sulfanylpropanoic acid?
The InChIKey is RSWONZHBQRAOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-7-5-3-4-6-9(7)13-8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12).
What are the key properties of 2-(2-methylphenyl)sulfanylpropanoic acid?
2-(2-methylphenyl)sulfanylpropanoic acid has a molecular weight of 196.27 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 20985535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).