2-[(3-methyl-2-pyridinyl)methylsulfonyl]acetic acid

C9H11NO4S — CID 112650397

IUPAC2-[(3-methyl-2-pyridinyl)methylsulfonyl]acetic acid
SMILESCc1cccnc1CS(=O)(=O)CC(=O)O
InChIInChI=1S/C9H11NO4S/c1-7-3-2-4-10-8(7)5-15(13,14)6-9(11)12/h2-4H,5-6H2,1H3,(H,11,12)
InChIKeyOEPQNKYEEJDREJ-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.39
Rot. Bonds4

About 2-[(3-methyl-2-pyridinyl)methylsulfonyl]acetic acid

2-[(3-methyl-2-pyridinyl)methylsulfonyl]acetic acid (PubChem CID 112650397) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 2-[(3-methyl-2-pyridinyl)methylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[(3-methyl-2-pyridinyl)methylsulfonyl]acetic acid
PubChem CID112650397
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name2-[(3-methyl-2-pyridinyl)methylsulfonyl]acetic acid
SMILESCc1cccnc1CS(=O)(=O)CC(=O)O
InChIInChI=1S/C9H11NO4S/c1-7-3-2-4-10-8(7)5-15(13,14)6-9(11)12/h2-4H,5-6H2,1H3,(H,11,12)
InChIKeyOEPQNKYEEJDREJ-UHFFFAOYSA-N
XLogP0.39
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methyl-2-pyridinyl)methylsulfonyl]ethanamine
CID 112651586
2-chloro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]benzoic acid
CID 107090572
2-(3-methyl-2-pyridinyl)-1-pyrimidin-2-ylethanone
CID 114552859
3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
CID 112651143
2-amino-3-(3-methyl-2-pyridinyl)propanoic acid
CID 3379209
4-methylbenzenesulfonic acid;3-methyl-2-propylpyridine
CID 175852128
N-methyl-2-(3-methyl-2-pyridinyl)acetamide
CID 13400651
3-(3-methyl-2-pyridinyl)propanamide
CID 20592751
1,1,1-trifluoro-3-(3-methyl-2-pyridinyl)propan-2-one
CID 15357183
methyl 2-(3-methyl-2-pyridinyl)acetate
CID 59570556
3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline
CID 112651611
3-[methyl-[2-(3-methyl-2-pyridinyl)acetyl]amino]propanoic acid
CID 107147133

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2-pyridinyl)methylsulfonyl]acetic acid?
The IUPAC name of 2-[(3-methyl-2-pyridinyl)methylsulfonyl]acetic acid (CID 112650397) is 2-[(3-methyl-2-pyridinyl)methylsulfonyl]acetic acid.
What is the SMILES notation for 2-[(3-methyl-2-pyridinyl)methylsulfonyl]acetic acid?
The canonical SMILES for 2-[(3-methyl-2-pyridinyl)methylsulfonyl]acetic acid is Cc1cccnc1CS(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[(3-methyl-2-pyridinyl)methylsulfonyl]acetic acid?
The InChIKey is OEPQNKYEEJDREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-7-3-2-4-10-8(7)5-15(13,14)6-9(11)12/h2-4H,5-6H2,1H3,(H,11,12).
What are the key properties of 2-[(3-methyl-2-pyridinyl)methylsulfonyl]acetic acid?
2-[(3-methyl-2-pyridinyl)methylsulfonyl]acetic acid has a molecular weight of 229.26 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2-pyridinyl)methylsulfonyl]acetic acid is sourced from PubChem (CID 112650397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).