2-[(6-methyl-2-pyridinyl)methylsulfonyl]propanoic acid

C10H13NO4S — CID 79268059

IUPAC2-[(6-methyl-2-pyridinyl)methylsulfonyl]propanoic acid
SMILESCc1cccc(CS(=O)(=O)C(C)C(=O)O)n1
InChIInChI=1S/C10H13NO4S/c1-7-4-3-5-9(11-7)6-16(14,15)8(2)10(12)13/h3-5,8H,6H2,1-2H3,(H,12,13)
InChIKeyHWSBHHJFVXWVBS-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.78
Rot. Bonds4

About 2-[(6-methyl-2-pyridinyl)methylsulfonyl]propanoic acid

2-[(6-methyl-2-pyridinyl)methylsulfonyl]propanoic acid (PubChem CID 79268059) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-[(6-methyl-2-pyridinyl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-[(6-methyl-2-pyridinyl)methylsulfonyl]propanoic acid
PubChem CID79268059
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name2-[(6-methyl-2-pyridinyl)methylsulfonyl]propanoic acid
SMILESCc1cccc(CS(=O)(=O)C(C)C(=O)O)n1
InChIInChI=1S/C10H13NO4S/c1-7-4-3-5-9(11-7)6-16(14,15)8(2)10(12)13/h3-5,8H,6H2,1-2H3,(H,12,13)
InChIKeyHWSBHHJFVXWVBS-UHFFFAOYSA-N
XLogP0.78
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(naphthalen-1-ylmethylsulfonyl)propanoic acid
CID 24690694
2-[(6-methyl-2-pyridinyl)methyl-propan-2-ylamino]acetic acid
CID 79261215
4-[(6-methyl-2-pyridinyl)methylsulfonyl]butan-2-amine
CID 81194020
CID 131847838
CID 131847838
3-methyl-2-[(6-methyl-2-pyridinyl)methoxycarbonylamino]butanoic acid
CID 18939663
2-[(6-methyl-2-pyridinyl)methylsulfonyl]ethanamine
CID 81174634
(2S)-1-(6-methyl-2-pyridinyl)propane-2-sulfonamide
CID 145191448
2-[(4-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)propanoic acid
CID 79419262
2-bromo-5-[(6-methyl-2-pyridinyl)methylsulfonyl]benzoic acid
CID 79263175
2-[(6-methyl-2-pyridinyl)methylsulfinyl]butanoic acid
CID 105355701
4-amino-N,N-bis[(6-methyl-2-pyridinyl)methyl]pentanamide;trihydrochloride
CID 120566072
1-(6-methyl-2-pyridinyl)butan-2-ol
CID 63200949

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-2-pyridinyl)methylsulfonyl]propanoic acid?
The IUPAC name of 2-[(6-methyl-2-pyridinyl)methylsulfonyl]propanoic acid (CID 79268059) is 2-[(6-methyl-2-pyridinyl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 2-[(6-methyl-2-pyridinyl)methylsulfonyl]propanoic acid?
The canonical SMILES for 2-[(6-methyl-2-pyridinyl)methylsulfonyl]propanoic acid is Cc1cccc(CS(=O)(=O)C(C)C(=O)O)n1.
What is the InChIKey of 2-[(6-methyl-2-pyridinyl)methylsulfonyl]propanoic acid?
The InChIKey is HWSBHHJFVXWVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-7-4-3-5-9(11-7)6-16(14,15)8(2)10(12)13/h3-5,8H,6H2,1-2H3,(H,12,13).
What are the key properties of 2-[(6-methyl-2-pyridinyl)methylsulfonyl]propanoic acid?
2-[(6-methyl-2-pyridinyl)methylsulfonyl]propanoic acid has a molecular weight of 243.28 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-2-pyridinyl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 79268059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).