2-[(S)-(2,5-dimethylphenyl)methylsulfinyl]acetic acid

C11H14O3S — CID 94208367

IUPAC2-[(S)-(2,5-dimethylphenyl)methylsulfinyl]acetic acid
SMILESCc1ccc(C)c(C[S@](=O)CC(=O)O)c1
InChIInChI=1S/C11H14O3S/c1-8-3-4-9(2)10(5-8)6-15(14)7-11(12)13/h3-5H,6-7H2,1-2H3,(H,12,13)/t15-/m0/s1
InChIKeyKASXMSVCDRAKQK-HNNXBMFYSA-N
MW226.30 g/mol
LogP1.64
Rot. Bonds4

About 2-[(S)-(2,5-dimethylphenyl)methylsulfinyl]acetic acid

2-[(S)-(2,5-dimethylphenyl)methylsulfinyl]acetic acid (PubChem CID 94208367) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-[(S)-(2,5-dimethylphenyl)methylsulfinyl]acetic acid.

Molecular Properties

Compound Name2-[(S)-(2,5-dimethylphenyl)methylsulfinyl]acetic acid
PubChem CID94208367
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name2-[(S)-(2,5-dimethylphenyl)methylsulfinyl]acetic acid
SMILESCc1ccc(C)c(C[S@](=O)CC(=O)O)c1
InChIInChI=1S/C11H14O3S/c1-8-3-4-9(2)10(5-8)6-15(14)7-11(12)13/h3-5H,6-7H2,1-2H3,(H,12,13)/t15-/m0/s1
InChIKeyKASXMSVCDRAKQK-HNNXBMFYSA-N
XLogP1.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,5-dimethylphenyl)methylsulfinyl]acetic acid
CID 61481698
N-cyclopentyl-2-[(R)-(2,5-dimethylphenyl)methylsulfinyl]acetamide
CID 95169060
2-[(4-bromo-2-methylphenyl)methylsulfinyl]acetic acid
CID 122156890
2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid
CID 105355615
(2,5-dimethylphenyl)methanesulfinate
CID 57256835
3-[[(R)-(2,5-dimethylphenyl)methylsulfinyl]methyl]-N,N-dimethylbenzamide
CID 95316778
(2,5-dimethylphenyl)methylcarbamic acid
CID 67570724
3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline
CID 81190175
2-[(5-chloro-2-fluorophenyl)methylsulfinyl]acetic acid
CID 103049315
dihydroxy(oxo)phosphanium;3-(2,5-dimethylphenyl)propanoic acid
CID 174848478
4-[(2,5-dimethylphenyl)methyl]benzoic acid
CID 116927171
2-(2-hydroxy-5-methylphenyl)acetic acid
CID 13360645

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(2,5-dimethylphenyl)methylsulfinyl]acetic acid?
The IUPAC name of 2-[(S)-(2,5-dimethylphenyl)methylsulfinyl]acetic acid (CID 94208367) is 2-[(S)-(2,5-dimethylphenyl)methylsulfinyl]acetic acid.
What is the SMILES notation for 2-[(S)-(2,5-dimethylphenyl)methylsulfinyl]acetic acid?
The canonical SMILES for 2-[(S)-(2,5-dimethylphenyl)methylsulfinyl]acetic acid is Cc1ccc(C)c(C[S@](=O)CC(=O)O)c1.
What is the InChIKey of 2-[(S)-(2,5-dimethylphenyl)methylsulfinyl]acetic acid?
The InChIKey is KASXMSVCDRAKQK-HNNXBMFYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-8-3-4-9(2)10(5-8)6-15(14)7-11(12)13/h3-5H,6-7H2,1-2H3,(H,12,13)/t15-/m0/s1.
What are the key properties of 2-[(S)-(2,5-dimethylphenyl)methylsulfinyl]acetic acid?
2-[(S)-(2,5-dimethylphenyl)methylsulfinyl]acetic acid has a molecular weight of 226.30 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(2,5-dimethylphenyl)methylsulfinyl]acetic acid is sourced from PubChem (CID 94208367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).