2-[(2-chloro-4-methylphenyl)methylsulfinyl]-2-methylpropanoic acid

C12H15ClO3S — CID 106869012

IUPAC2-[(2-chloro-4-methylphenyl)methylsulfinyl]-2-methylpropanoic acid
SMILESCc1ccc(CS(=O)C(C)(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C12H15ClO3S/c1-8-4-5-9(10(13)6-8)7-17(16)12(2,3)11(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyMQHJMRUEMBJTSF-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.76
Rot. Bonds4

About 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-2-methylpropanoic acid

2-[(2-chloro-4-methylphenyl)methylsulfinyl]-2-methylpropanoic acid (PubChem CID 106869012) has the molecular formula C12H15ClO3S and a molecular weight of 274.77 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenyl)methylsulfinyl]-2-methylpropanoic acid
PubChem CID106869012
Molecular FormulaC12H15ClO3S
Molecular Weight274.77 g/mol
Exact Mass274.04
IUPAC Name2-[(2-chloro-4-methylphenyl)methylsulfinyl]-2-methylpropanoic acid
SMILESCc1ccc(CS(=O)C(C)(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C12H15ClO3S/c1-8-4-5-9(10(13)6-8)7-17(16)12(2,3)11(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyMQHJMRUEMBJTSF-UHFFFAOYSA-N
XLogP2.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-chloro-4-methylphenyl)methanesulfinic acid
CID 174497661
4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid
CID 106869013
N-[(2-chloro-4-methylphenyl)methyl]acetamide
CID 91098777
3-(2-chloro-4-methylphenyl)-2-cyclopropyl-2-methylpropanoic acid
CID 106865472
2-[(2-chloro-4-methylphenyl)methylamino]acetic acid
CID 106865112
(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride
CID 155822679
3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid
CID 106861575
2-chloro-1-ethyl-4-methylbenzene;ethane
CID 143541856
1-chloro-3-(2-chloro-4-methylphenyl)-1,1-difluoropropan-2-one
CID 106867096
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline
CID 106870995
3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428375
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline
CID 106871027

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-2-methylpropanoic acid (CID 106869012) is 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-2-methylpropanoic acid is Cc1ccc(CS(=O)C(C)(C)C(=O)O)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-2-methylpropanoic acid?
The InChIKey is MQHJMRUEMBJTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3S/c1-8-4-5-9(10(13)6-8)7-17(16)12(2,3)11(14)15/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-2-methylpropanoic acid?
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-2-methylpropanoic acid has a molecular weight of 274.77 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-2-methylpropanoic acid is sourced from PubChem (CID 106869012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).